2-[5-methyl-3-(4-methylphenyl)-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetic acid

• ChemBase ID: 206481
• Molecular Formular: C21H16O5
• Molecular Mass: 348.34874
• Monoisotopic Mass: 348.09977361
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)C)c2)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)C
• InChI: InChI=1S/C21H16O5/c1-11-3-5-13(6-4-11)17-10-25-18-9-19-14(7-16(17)18)12(2)15(8-20(22)23)21(24)26-19/h3-7,9-10H,8H2,1-2H3,(H,22,23)
• InChIKey: DKDQZTRRMYSVQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-methyl-3-(4-methylphenyl)-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetic acid
• IUPAC Traditional name: [5-methyl-3-(4-methylphenyl)-7-oxofuro[3,2-g]chromen-6-yl]acetic acid

Database IDs

• PubChem SID: 164262391
• PubChem CID: 1775694

CALCULATED PROPERTIES

• Acid pKa: 4.424324
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8132179
• LogD (pH = 7.4): 1.0532691
• Log P: 3.9224017
• Molar Refractivity: 95.4726 cm^3
• Polarizability: 38.82748 Å^3
• Polar Surface Area: 76.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds