Miproxifene , CAS No.129612-87-9

CAS: 129612-87-9 Cat. No.: M333432 Summenformel: C₂₉H₃₅NO₂ Molekulargewicht: 429.59

Synonyms

Miproxifene | Miproxifene [INN] | Phenol, 4-(1-(4-(2-(dimethylamino)ethoxy)phenyl)-2-(4-(1-methyletthyl)phenyl)-1-butenyl)-, (Z)- | UNII-BGJ4Z7930W | BGJ4Z7930W | MIPROXIFENE [WHO-DD] | 2-(4-(1-(4-Hydroxyphenyl)-2-(4-isopropylphenyl)-1-butenyl)phenoxy)-N,

Storage

Room temperature

Shipped In

Normal

Spezifikationen

Synonyme

Miproxifene | Miproxifene [INN] | Phenol, 4-(1-(4-(2-(dimethylamino)ethoxy)phenyl)-2-(4-(1-methyletthyl)phenyl)-1-butenyl)-, (Z)- | UNII-BGJ4Z7930W | BGJ4Z7930W | MIPROXIFENE [WHO-DD] | 2-(4-(1-(4-Hydroxyphenyl)-2-(4-isopropylphenyl)-1-butenyl)phenoxy)-N,

Storage

Room temperature

Verschickt in

Normal

Namen und Kennungen

Kanonisches Lächeln

CCC(=C(C1=CC=C(C=C1)O)C2=CC=C(C=C2)OCCN(C)C)C3=CC=C(C=C3)C(C)C

IUPAC Name

4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-propan-2-ylphenyl)but-1-enyl]phenol

InChIKey

FVVPWVFWOOMXEZ-ZIADKAODSA-N

INCHI

1S/C29H35NO2/c1-6-28(23-9-7-22(8-10-23)21(2)3)29(24-11-15-26(31)16-12-24)25-13-17-27(18-14-25)32-20-19-30(4)5/h7-18,21,31H,6,19-20H2,1-5H3/b29-28-

Isomere SMILES

CC/C(=C(\C1=CC=C(C=C1)O)/C2=CC=C(C=C2)OCCN(C)C)/C3=CC=C(C=C3)C(C)C

Molekulargewicht

429.59

Reaxy-Rn

45748839

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=45748839&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Klasse Stilbenes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Klasse: Stilbenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Stilbenes
• Alternative Parents: Diphenylmethanes Monocyclic monoterpenoids Aromatic monoterpenoids Phenylpropanes Cumenes Phenoxy compounds Phenol ethers Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Trialkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Stilbene - Diphenylmethane - P-cymene - Aromatic monoterpenoid - Monocyclic monoterpenoid - Monoterpenoid - Cumene - Phenylpropane - Phenoxy compound - Phenol ether - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Monocyclic benzene moiety - Tertiary aliphatic amine - Tertiary amine - Ether - Organooxygen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 429.600 g/mol
• XLogP3: 7.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 9
• Exact Mass: 429.267 Da
• Monoisotopic Mass: 429.267 Da
• Topological Polar Surface Area: 32.700 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 560.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1