ST002948 , CAS No.5161-31-9

CAS: 5161-31-9 Cat. No.: S1246604 Summenformel: C₃₁H₂₀N₂O₇ Molekulargewicht: 532.5

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Namen und Kennungen

Kanonisches Lächeln

COC1=CC=CC=C1N2C(=O)C3=C(C2=O)C=C(C=C3)C(=O)C4=CC5=C(C=C4)C(=O)N(C5=O)C6=CC=CC=C6OC

IUPAC Name

2-(2-methoxyphenyl)-5-[2-(2-methoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione

InChIKey

MADDMXXADWRECX-UHFFFAOYSA-N

INCHI

1S/C31H20N2O7/c1-39-25-9-5-3-7-23(25)32-28(35)19-13-11-17(15-21(19)30(32)37)27(34)18-12-14-20-22(16-18)31(38)33(29(20)36)24-8-4-6-10-26(24)40-2/h3-16H,1-2H3

Molekulargewicht

532.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzophenones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Phthalimides Methoxyanilines Isoindoles Phenoxy compounds Methoxybenzenes Aryl ketones Anisoles Alkyl aryl ethers N-substituted carboxylic acid imides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzophenone - Phthalimide - Isoindolone - Isoindole - Isoindole or derivatives - Isoindoline - Methoxyaniline - Methoxybenzene - Aryl ketone - Phenol ether - Phenoxy compound - Anisole - Alkyl aryl ether - Carboxylic acid imide, n-substituted - Carboxylic acid imide - Ketone - Azacycle - Organoheterocyclic compound - Ether - Carboxylic acid derivative - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 532.500 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 532.127 Da
• Monoisotopic Mass: 532.127 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 980.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Häufig gestellte Fragen

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 5161-31-9, the molecular formula is C31H20N2O7, and the molecular weight is 532.5 g/mol. InChIKey MADDMXXADWRECX-UHFFFAOYSA-N.

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