3-[5,9-dimethyl-7-oxo-3-(4-phenylphenyl)-7H-furo[3,2-g]chromen-6-yl]propanoic acid

• ChemBase ID: 193286
• Molecular Formular: C28H22O5
• Molecular Mass: 438.47128
• Monoisotopic Mass: 438.1467238
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)O)C)cc1c(c2C)occ1c1ccc(cc1)c1ccccc1
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C28H22O5/c1-16-21(12-13-25(29)30)28(31)33-27-17(2)26-23(14-22(16)27)24(15-32-26)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-11,14-15H,12-13H2,1-2H3,(H,29,30)
• InChIKey: LIJRCIIKNOENQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5,9-dimethyl-7-oxo-3-(4-phenylphenyl)-7H-furo[3,2-g]chromen-6-yl]propanoic acid
• IUPAC Traditional name: 3-[5,9-dimethyl-7-oxo-3-(4-phenylphenyl)furo[3,2-g]chromen-6-yl]propanoic acid

Database IDs

• PubChem SID: 164249196
• PubChem CID: 1792963

CALCULATED PROPERTIES

• Acid pKa: 4.6450024
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.1033497
• LogD (pH = 7.4): 3.32591
• Log P: 6.014196
• Molar Refractivity: 125.2098 cm^3
• Polarizability: 51.6897 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