4-({[3-(carboxymethyl)-4-methyl-2-oxo-2H-chromen-7-yl]oxy}methyl)benzoic acid

• ChemBase ID: 198093
• Molecular Formular: C20H16O7
• Molecular Mass: 368.33684
• Monoisotopic Mass: 368.08960285
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1ccc(C(=O)O)cc1)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H16O7/c1-11-15-7-6-14(8-17(15)27-20(25)16(11)9-18(21)22)26-10-12-2-4-13(5-3-12)19(23)24/h2-8H,9-10H2,1H3,(H,21,22)(H,23,24)
• InChIKey: MVMRHBCSDKNBRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[3-(carboxymethyl)-4-methyl-2-oxo-2H-chromen-7-yl]oxy}methyl)benzoic acid
• IUPAC Traditional name: 4-({[3-(carboxymethyl)-4-methyl-2-oxochromen-7-yl]oxy}methyl)benzoic acid

Database IDs

• PubChem SID: 164254003
• PubChem CID: 1752412

CALCULATED PROPERTIES

• Acid pKa: 3.3626919
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.6528707
• LogD (pH = 7.4): -3.6819594
• Log P: 2.8270164
• Molar Refractivity: 94.7861 cm^3
• Polarizability: 36.237133 Å^3
• Polar Surface Area: 110.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds