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

• ChemBase ID: 214300
• Molecular Formular: C24H19NO5
• Molecular Mass: 401.41136
• Monoisotopic Mass: 401.12632271
• SMILES: c1(c(c(=O)c2c(o1)cccc2)c1ccc(cc1)OC)NC(=O)c1cc(OC)ccc1
• Canonical SMILES: COc1ccc(cc1)c1c(NC(=O)c2cccc(c2)OC)oc2c(c1=O)cccc2
• InChI: InChI=1S/C24H19NO5/c1-28-17-12-10-15(11-13-17)21-22(26)19-8-3-4-9-20(19)30-24(21)25-23(27)16-6-5-7-18(14-16)29-2/h3-14H,1-2H3,(H,25,27)
• InChIKey: LECDTGFHLCHEEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270210
• PubChem CID: 4869799

CALCULATED PROPERTIES

• Acid pKa: 12.411162
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.1940475
• LogD (pH = 7.4): 4.1940436
• Log P: 4.1940475
• Molar Refractivity: 121.7169 cm^3
• Polarizability: 42.725758 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