N-[3-(3-methoxyphenyl)-4-oxo-4H-chromen-2-yl]benzamide

• ChemBase ID: 214208
• Molecular Formular: C23H17NO4
• Molecular Mass: 371.38538
• Monoisotopic Mass: 371.11575803
• SMILES: c1(c(NC(=O)c2ccccc2)oc2c(c1=O)cccc2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1c(NC(=O)c2ccccc2)oc2c(c1=O)cccc2
• InChI: InChI=1S/C23H17NO4/c1-27-17-11-7-10-16(14-17)20-21(25)18-12-5-6-13-19(18)28-23(20)24-22(26)15-8-3-2-4-9-15/h2-14H,1H3,(H,24,26)
• InChIKey: KRZMLTOUNCGRON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3-methoxyphenyl)-4-oxo-4H-chromen-2-yl]benzamide
• IUPAC Traditional name: N-[3-(3-methoxyphenyl)-4-oxochromen-2-yl]benzamide

Database IDs

• PubChem SID: 164270118
• PubChem CID: 4869652

CALCULATED PROPERTIES

• Acid pKa: 12.800669
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.351719
• LogD (pH = 7.4): 4.3517175
• Log P: 4.351719
• Molar Refractivity: 115.2537 cm^3
• Polarizability: 40.20626 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds