2-({[2-(methoxycarbonyl)-4-oxo-4H-chromen-6-yl]carbamoyl}methyl)benzoic acid

• ChemBase ID: 225559
• Molecular Formular: C20H15NO7
• Molecular Mass: 381.3356
• Monoisotopic Mass: 381.08485183
• SMILES: c1(cc(=O)c2c(o1)ccc(NC(=O)Cc1c(C(=O)O)cccc1)c2)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(=O)c2c(o1)ccc(c2)NC(=O)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C20H15NO7/c1-27-20(26)17-10-15(22)14-9-12(6-7-16(14)28-17)21-18(23)8-11-4-2-3-5-13(11)19(24)25/h2-7,9-10H,8H2,1H3,(H,21,23)(H,24,25)
• InChIKey: IEKXCOAJFMTVED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[2-(methoxycarbonyl)-4-oxo-4H-chromen-6-yl]carbamoyl}methyl)benzoic acid
• IUPAC Traditional name: 2-({[2-(methoxycarbonyl)-4-oxochromen-6-yl]carbamoyl}methyl)benzoic acid

Database IDs

• PubChem SID: 164281469
• PubChem CID: 71753347

CALCULATED PROPERTIES

• Acid pKa: 3.8516
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.7535909
• LogD (pH = 7.4): -0.83195764
• Log P: 2.4059675
• Molar Refractivity: 100.2036 cm^3
• Polarizability: 36.9492 Å^3
• Polar Surface Area: 119.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds