3-(4-chlorophenyl)-2-[2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)acetamido]propanoic acid

• ChemBase ID: 206646
• Molecular Formular: C24H22ClNO6
• Molecular Mass: 455.88758
• Monoisotopic Mass: 455.11356511
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OCC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1)C
• Canonical SMILES: O=C(NC(C(=O)O)Cc1ccc(cc1)Cl)COc1cc(C)cc2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C24H22ClNO6/c1-13-9-19(22-16-3-2-4-17(16)24(30)32-20(22)10-13)31-12-21(27)26-18(23(28)29)11-14-5-7-15(25)8-6-14/h5-10,18H,2-4,11-12H2,1H3,(H,26,27)(H,28,29)
• InChIKey: UUBNGEFLZPEMIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-2-[2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)acetamido]propanoic acid
• IUPAC Traditional name: 3-(4-chlorophenyl)-2-[2-({7-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-9-yl}oxy)acetamido]propanoic acid

Database IDs

• PubChem SID: 164262556
• PubChem CID: 3652754

CALCULATED PROPERTIES

• Acid pKa: 3.321822
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8546064
• LogD (pH = 7.4): 0.5953418
• Log P: 4.016733
• Molar Refractivity: 117.2967 cm^3
• Polarizability: 45.390934 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