4-({[3-(carboxymethyl)-4,8-dimethyl-2-oxo-2H-chromen-7-yl]oxy}methyl)benzoic acid

• ChemBase ID: 195837
• Molecular Formular: C21H18O7
• Molecular Mass: 382.36342
• Monoisotopic Mass: 382.10525292
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1ccc(C(=O)O)cc1)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C21H18O7/c1-11-15-7-8-17(27-10-13-3-5-14(6-4-13)20(24)25)12(2)19(15)28-21(26)16(11)9-18(22)23/h3-8H,9-10H2,1-2H3,(H,22,23)(H,24,25)
• InChIKey: WFUFKDJUNYTJAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[3-(carboxymethyl)-4,8-dimethyl-2-oxo-2H-chromen-7-yl]oxy}methyl)benzoic acid
• IUPAC Traditional name: 4-({[3-(carboxymethyl)-4,8-dimethyl-2-oxochromen-7-yl]oxy}methyl)benzoic acid

Database IDs

• PubChem SID: 164251747
• PubChem CID: 1799498

CALCULATED PROPERTIES

• Acid pKa: 3.4804146
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.0076089925
• LogD (pH = 7.4): -3.1201825
• Log P: 3.3404377
• Molar Refractivity: 99.8273 cm^3
• Polarizability: 37.995853 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