(±)-Indoxacarb - Moligand™,≥95% , CAS No.144171-61-9

CAS: 144171-61-9 Cat. No.: I1522927 Molecular Weight: 527.83 EC Number: 604-398-2

GRADE & PURITY Moligand™, ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

Moligand™, ≥95%

Storage

Room temperature

Shipped In

Normal

Grade

Moligand™

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC(=O)C12CC3=C(C1=NN(CO2)C(=O)N(C4=CC=C(C=C4)OC(F)(F)F)C(=O)OC)C=CC(=C3)Cl
• IUPAC Name: methyl 7-chloro-2-[methoxycarbonyl-[4-(trifluoromethoxy)phenyl]carbamoyl]-3,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-4a-carboxylate
• InChIKey: VBCVPMMZEGZULK-UHFFFAOYSA-N
• INCHI: 1S/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3
• Isomeric SMILES: COC(=O)C12CC3=C(C1=NN(CO2)C(=O)N(C4=CC=C(C=C4)OC(F)(F)F)C(=O)OC)C=CC(=C3)Cl
• WGK Germany: 3
• Molecular Weight: 527.83
• Reaxy-Rn: 11322125
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11322125&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylcarbamic acid esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylcarbamic acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylcarbamic acid esters
• Alternative Parents: N-phenylureas Indanes Phenoxy compounds Phenol ethers Semicarbazones Aryl chlorides Carbamate esters Methyl esters Trihalomethanes Organic carbonic acids and derivatives Oxacyclic compounds Azacyclic compounds Monocarboxylic acids and derivatives Organofluorides Hydrocarbon derivatives Carbonyl compounds Organopnictogen compounds Organochlorides Alkyl fluorides Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylcarbamic acid ester - N-phenylurea - Indane - Phenoxy compound - Phenol ether - Aryl chloride - Aryl halide - Semicarbazone - Semicarbazide - Carbamic acid ester - Methyl ester - Trihalomethane - Carboxylic acid ester - Carbonic acid derivative - Organoheterocyclic compound - Azacycle - Oxacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organofluoride - Organochloride - Organohalogen compound - Alkyl fluoride - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Organooxygen compound - Carbonyl group - Organic oxygen compound - Organic oxide - Alkyl halide - Halomethane - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylcarbamic acid esters. These are ester derivatives of phenylcarbamic acids.
• 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

Chemical and Physical Properties

• Molecular Weight: 527.800 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 5
• Exact Mass: 527.071 Da
• Monoisotopic Mass: 527.071 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 912.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

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