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

• ChemBase ID: 119703
• Molecular Formular: C21H16O5
• Molecular Mass: 348.34874
• Monoisotopic Mass: 348.09977361
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1
• InChI: InChI=1S/C21H16O5/c1-12-14(7-8-20(22)23)21(24)26-19-10-18-16(9-15(12)19)17(11-25-18)13-5-3-2-4-6-13/h2-6,9-11H,7-8H2,1H3,(H,22,23)
• InChIKey: WVDQTICJJSVLMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanoic acid
• IUPAC Traditional name: 3-{5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}propanoic acid
• Synonyms: 3-(5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl)propanoic acid

Database IDs

• PubChem SID: 162108088
• PubChem CID: 906456

CALCULATED PROPERTIES

• Acid pKa: 4.5436816
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.852839
• LogD (pH = 7.4): 1.080219
• Log P: 3.853549
• Molar Refractivity: 95.0324 cm^3
• Polarizability: 38.907482 Å^3
• Polar Surface Area: 76.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds