3,4-dimethoxy-N-(4-oxo-2-phenyl-4H-chromen-6-yl)benzamide

• ChemBase ID: 220917
• Molecular Formular: C24H19NO5
• Molecular Mass: 401.41136
• Monoisotopic Mass: 401.12632271
• SMILES: c1(cc(=O)c2c(o1)ccc(NC(=O)c1cc(c(cc1)OC)OC)c2)c1ccccc1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)Nc1ccc2c(c1)c(=O)cc(o2)c1ccccc1
• InChI: InChI=1S/C24H19NO5/c1-28-21-10-8-16(12-23(21)29-2)24(27)25-17-9-11-20-18(13-17)19(26)14-22(30-20)15-6-4-3-5-7-15/h3-14H,1-2H3,(H,25,27)
• InChIKey: INBUCRDEEOTYOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethoxy-N-(4-oxo-2-phenyl-4H-chromen-6-yl)benzamide
• IUPAC Traditional name: 3,4-dimethoxy-N-(4-oxo-2-phenylchromen-6-yl)benzamide

Database IDs

• PubChem SID: 164276827
• PubChem CID: 18568777

CALCULATED PROPERTIES

• Acid pKa: 10.788168
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.7439253
• LogD (pH = 7.4): 3.7437587
• Log P: 3.7439275
• Molar Refractivity: 115.4311 cm^3
• Polarizability: 42.909004 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds