3,4,5-trimethoxy-N-(4-oxo-3-phenyl-4H-chromen-2-yl)benzamide

• ChemBase ID: 214454
• Molecular Formular: C25H21NO6
• Molecular Mass: 431.43734
• Monoisotopic Mass: 431.1368874
• SMILES: c1(c(c(=O)c2c(o1)cccc2)c1ccccc1)NC(=O)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1c(OC)cc(cc1OC)C(=O)Nc1oc2ccccc2c(=O)c1c1ccccc1
• InChI: InChI=1S/C25H21NO6/c1-29-19-13-16(14-20(30-2)23(19)31-3)24(28)26-25-21(15-9-5-4-6-10-15)22(27)17-11-7-8-12-18(17)32-25/h4-14H,1-3H3,(H,26,28)
• InChIKey: BVSITTNUAADFAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5-trimethoxy-N-(4-oxo-3-phenyl-4H-chromen-2-yl)benzamide
• IUPAC Traditional name: 3,4,5-trimethoxy-N-(4-oxo-3-phenylchromen-2-yl)benzamide

Database IDs

• PubChem SID: 164270364
• PubChem CID: 4967611

CALCULATED PROPERTIES

• Acid pKa: 12.181411
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.036376
• LogD (pH = 7.4): 4.03637
• Log P: 4.0363765
• Molar Refractivity: 128.1801 cm^3
• Polarizability: 45.2565 Å^3
• Polar Surface Area: 83.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds