2-[4,9-dimethyl-7-oxo-3-(4-phenylphenyl)-7H-furo[2,3-f]chromen-8-yl]acetic acid

• ChemBase ID: 204299
• Molecular Formular: C27H20O5
• Molecular Mass: 424.4447
• Monoisotopic Mass: 424.13107374
• SMILES: c1(c2c3c(c(co3)c3ccc(cc3)c3ccccc3)c(cc2oc(=O)c1CC(=O)O)C)C
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C27H20O5/c1-15-12-22-25(16(2)20(13-23(28)29)27(30)32-22)26-24(15)21(14-31-26)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-12,14H,13H2,1-2H3,(H,28,29)
• InChIKey: RNURHNBSFDWTEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4,9-dimethyl-7-oxo-3-(4-phenylphenyl)-7H-furo[2,3-f]chromen-8-yl]acetic acid
• IUPAC Traditional name: [4,9-dimethyl-7-oxo-3-(4-phenylphenyl)furo[2,3-f]chromen-8-yl]acetic acid

Database IDs

• PubChem SID: 164260209
• PubChem CID: 1768346

CALCULATED PROPERTIES

• Lipinski's Rule of Five: false
• Acid pKa: 4.521947
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.549358
• LogD (pH = 7.4): 2.778477
• Log P: 5.5696273
• Molar Refractivity: 120.6088 cm^3
• Polarizability: 49.844303 Å^3
• Polar Surface Area: 76.74 Å^2
• Rotatable Bonds: 4

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds