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

• ChemBase ID: 193065
• Molecular Formular: C23H20O6
• Molecular Mass: 392.4013
• Monoisotopic Mass: 392.12598836
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)O)C)cc1c(c2C)occ1c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c1cc1c(c2C)oc(=O)c(c1C)CCC(=O)O
• InChI: InChI=1S/C23H20O6/c1-12-16(8-9-20(24)25)23(26)29-22-13(2)21-18(10-17(12)22)19(11-28-21)14-4-6-15(27-3)7-5-14/h4-7,10-11H,8-9H2,1-3H3,(H,24,25)
• InChIKey: SHLLZCKYJGBICK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248975
• PubChem CID: 1792615

CALCULATED PROPERTIES

• Acid pKa: 4.6466994
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.299938
• LogD (pH = 7.4): 1.5224637
• Log P: 4.209299
• Molar Refractivity: 106.5368 cm^3
• Polarizability: 43.17895 Å^3
• Polar Surface Area: 85.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds