3-(4-chlorophenyl)-2-[2-({4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetamido]propanoic acid

• ChemBase ID: 204556
• Molecular Formular: C23H20ClNO6
• Molecular Mass: 441.861
• Monoisotopic Mass: 441.09791505
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1)cc3)CCC2
• Canonical SMILES: O=C(NC(C(=O)O)Cc1ccc(cc1)Cl)COc1ccc2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C23H20ClNO6/c24-14-6-4-13(5-7-14)10-19(22(27)28)25-21(26)12-30-15-8-9-17-16-2-1-3-18(16)23(29)31-20(17)11-15/h4-9,11,19H,1-3,10,12H2,(H,25,26)(H,27,28)
• InChIKey: IXTONSUPGBZXOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-2-[2-({4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetamido]propanoic acid
• IUPAC Traditional name: 3-(4-chlorophenyl)-2-[2-({4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)acetamido]propanoic acid

Database IDs

• PubChem SID: 164260466
• PubChem CID: 3667550

CALCULATED PROPERTIES

• Acid pKa: 3.3387985
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3573371
• LogD (pH = 7.4): 0.08571486
• Log P: 3.5033116
• Molar Refractivity: 112.2555 cm^3
• Polarizability: 43.63159 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds