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

• ChemBase ID: 196843
• Molecular Formular: C21H18O7
• Molecular Mass: 382.36342
• Monoisotopic Mass: 382.10525292
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1ccc(C(=O)O)cc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C21H18O7/c1-12-16-7-6-15(27-11-13-2-4-14(5-3-13)20(24)25)10-18(16)28-21(26)17(12)8-9-19(22)23/h2-7,10H,8-9,11H2,1H3,(H,22,23)(H,24,25)
• InChIKey: IYTOIFHTZSYTAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252753
• PubChem CID: 1749751

CALCULATED PROPERTIES

• Acid pKa: 3.5088837
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.023586042
• LogD (pH = 7.4): -3.1747704
• Log P: 3.271585
• Molar Refractivity: 99.3871 cm^3
• Polarizability: 38.06798 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