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

• ChemBase ID: 122103
• Molecular Formular: C22H17ClO5
• Molecular Mass: 396.82038
• Monoisotopic Mass: 396.07645132
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)O)C)cc1c(c2C)occ1c1ccc(cc1)Cl
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccc(cc1)Cl
• InChI: InChI=1S/C22H17ClO5/c1-11-15(7-8-19(24)25)22(26)28-21-12(2)20-17(9-16(11)21)18(10-27-20)13-3-5-14(23)6-4-13/h3-6,9-10H,7-8H2,1-2H3,(H,24,25)
• InChIKey: UIWDQXWMFKAHRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216456
• PubChem CID: 1796169

CALCULATED PROPERTIES

• Acid pKa: 4.6449995
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0601664
• LogD (pH = 7.4): 2.282727
• Log P: 4.971015
• Molar Refractivity: 104.8784 cm^3
• Polarizability: 42.523716 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