N-[3-(2H-1,3-benzodioxol-5-yl)-4-oxo-4H-chromen-2-yl]-3-methoxybenzamide

• ChemBase ID: 214279
• Molecular Formular: C24H17NO6
• Molecular Mass: 415.39488
• Monoisotopic Mass: 415.10558727
• SMILES: c1(c(NC(=O)c2cc(OC)ccc2)oc2c(c1=O)cccc2)c1cc2c(OCO2)cc1
• Canonical SMILES: COc1cccc(c1)C(=O)Nc1oc2ccccc2c(=O)c1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H17NO6/c1-28-16-6-4-5-15(11-16)23(27)25-24-21(14-9-10-19-20(12-14)30-13-29-19)22(26)17-7-2-3-8-18(17)31-24/h2-12H,13H2,1H3,(H,25,27)
• InChIKey: MALSYVGEGIOTDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2H-1,3-benzodioxol-5-yl)-4-oxo-4H-chromen-2-yl]-3-methoxybenzamide
• IUPAC Traditional name: N-[3-(2H-1,3-benzodioxol-5-yl)-4-oxochromen-2-yl]-3-methoxybenzamide

Database IDs

• PubChem SID: 164270189
• PubChem CID: 4869764

CALCULATED PROPERTIES

• Acid pKa: 12.410908
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.9749522
• LogD (pH = 7.4): 3.9749484
• Log P: 3.9749522
• Molar Refractivity: 121.0206 cm^3
• Polarizability: 42.690853 Å^3
• Polar Surface Area: 83.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds