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

• ChemBase ID: 196996
• Molecular Formular: C22H20O7
• Molecular Mass: 396.39
• Monoisotopic Mass: 396.12090298
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1ccc(C(=O)O)cc1)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C22H20O7/c1-12-16-7-9-18(28-11-14-3-5-15(6-4-14)21(25)26)13(2)20(16)29-22(27)17(12)8-10-19(23)24/h3-7,9H,8,10-11H2,1-2H3,(H,23,24)(H,25,26)
• InChIKey: ZFAWDAKIKJZGIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252906
• PubChem CID: 1750098

CALCULATED PROPERTIES

• Acid pKa: 3.609436
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.6315959
• LogD (pH = 7.4): -2.6002069
• Log P: 3.7850065
• Molar Refractivity: 104.4283 cm^3
• Polarizability: 39.827675 Å^3
• Polar Surface Area: 110.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds