2-{2,5-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetic acid

• ChemBase ID: 194532
• Molecular Formular: C21H16O5
• Molecular Mass: 348.34874
• Monoisotopic Mass: 348.09977361
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)c1ccccc1)c2)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C
• InChI: InChI=1S/C21H16O5/c1-11-14-8-16-18(10-17(14)26-21(24)15(11)9-19(22)23)25-12(2)20(16)13-6-4-3-5-7-13/h3-8,10H,9H2,1-2H3,(H,22,23)
• InChIKey: HAYRZBNXGUAOJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2,5-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetic acid
• IUPAC Traditional name: {2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}acetic acid

Database IDs

• PubChem SID: 164250442
• PubChem CID: 906845

CALCULATED PROPERTIES

• Acid pKa: 4.3515906
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.432123
• LogD (pH = 7.4): 0.6837018
• Log P: 3.6085417
• Molar Refractivity: 95.5811 cm^3
• Polarizability: 38.82672 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