3-{2,5-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanoic acid

• ChemBase ID: 119702
• Molecular Formular: C22H18O5
• Molecular Mass: 362.37532
• Monoisotopic Mass: 362.11542368
• SMILES: c12c(c(oc1cc1c(c(c(c(=O)o1)CCC(=O)O)C)c2)C)c1ccccc1
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C
• InChI: InChI=1S/C22H18O5/c1-12-15(8-9-20(23)24)22(25)27-18-11-19-17(10-16(12)18)21(13(2)26-19)14-6-4-3-5-7-14/h3-7,10-11H,8-9H2,1-2H3,(H,23,24)
• InChIKey: FSBPSGLXPOSHDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2,5-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanoic acid
• IUPAC Traditional name: 3-{2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}propanoic acid
• Synonyms: 3-(2,5-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl)propanoic acid

Database IDs

• PubChem SID: 162107744
• PubChem CID: 1796064

CALCULATED PROPERTIES

• Acid pKa: 4.5475616
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0558825
• LogD (pH = 7.4): 1.2829783
• Log P: 4.05311
• Molar Refractivity: 100.1821 cm^3
• Polarizability: 40.67117 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