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

• ChemBase ID: 205160
• Molecular Formular: C23H20O5
• Molecular Mass: 376.4019
• Monoisotopic Mass: 376.13107374
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)O)C)cc1c(c2C)occ1c1ccc(cc1)C
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccc(cc1)C
• InChI: InChI=1S/C23H20O5/c1-12-4-6-15(7-5-12)19-11-27-21-14(3)22-17(10-18(19)21)13(2)16(23(26)28-22)8-9-20(24)25/h4-7,10-11H,8-9H2,1-3H3,(H,24,25)
• InChIKey: OSRCCNLXZTZCJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261070
• PubChem CID: 1772114

CALCULATED PROPERTIES

• Acid pKa: 4.6460953
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.970502
• LogD (pH = 7.4): 2.19304
• Log P: 4.8803916
• Molar Refractivity: 105.1148 cm^3
• Polarizability: 42.43823 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