4-methoxy-N-{7-[(4-methoxybenzoyl)amino]-9-oxo-9H-xanthen-2-yl}benzamide , CAS No.315239-77-1

CAS: 315239-77-1 Cat. No.: M981638 Molecular Weight: 494.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)C(=O)NC2=CC3=C(C=C2)OC4=C(C3=O)C=C(C=C4)NC(=O)C5=CC=C(C=C5)OC
• IUPAC Name: 4-methoxy-N-[7-[(4-methoxybenzoyl)amino]-9-oxoxanthen-2-yl]benzamide
• InChIKey: ONMRKPWLMRMDPP-UHFFFAOYSA-N
• INCHI: 1S/C29H22N2O6/c1-35-21-9-3-17(4-10-21)28(33)30-19-7-13-25-23(15-19)27(32)24-16-20(8-14-26(24)37-25)31-29(34)18-5-11-22(36-2)12-6-18/h3-16H,1-2H3,(H,30,33)(H,31,34)
• Molecular Weight: 494.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzopyrans
      • Subclass 1-benzopyrans
        • Level5 Dibenzopyrans
          • Level6 Xanthenes
            • Level7 Xanthones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Dibenzopyrans - Xanthenes
• Direct Parent: Xanthones
• Alternative Parents: Chromones Benzamides Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Pyranones and derivatives Alkyl aryl ethers Heteroaromatic compounds Secondary carboxylic acid amides Oxacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthone - Chromone - Benzamide - Benzoic acid or derivatives - Phenoxy compound - Anisole - Benzoyl - Methoxybenzene - Phenol ether - Alkyl aryl ether - Pyranone - Monocyclic benzene moiety - Benzenoid - Pyran - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Ether - Oxacycle - Carboxylic acid derivative - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring.
• 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: 494.500 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 494.148 Da
• Monoisotopic Mass: 494.148 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 755.000
• 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