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

• ChemBase ID: 192199
• Molecular Formular: C27H20O5
• Molecular Mass: 424.4447
• Monoisotopic Mass: 424.13107374
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)c1ccccc1)c2)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C27H20O5/c1-16-20(11-12-26(28)29)27(30)32-25-14-24-22(13-21(16)25)23(15-31-24)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-10,13-15H,11-12H2,1H3,(H,28,29)
• InChIKey: QZVLIDJNFOYHIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248109
• PubChem CID: 1776350

CALCULATED PROPERTIES

• Acid pKa: 4.543598
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4999895
• LogD (pH = 7.4): 2.7273757
• Log P: 5.5007744
• Molar Refractivity: 120.1686 cm^3
• Polarizability: 49.923206 Å^3
• Polar Surface Area: 76.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds