3-(4-chlorophenyl)-2-[2-({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)acetamido]propanoic acid

• ChemBase ID: 207526
• Molecular Formular: C25H24ClNO6
• Molecular Mass: 469.91416
• Monoisotopic Mass: 469.12921517
• SMILES: c12c3c(oc(=O)c1CCCC2)cc(cc3OCC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1)C
• Canonical SMILES: O=C(NC(C(=O)O)Cc1ccc(cc1)Cl)COc1cc(C)cc2c1c1CCCCc1c(=O)o2
• InChI: InChI=1S/C25H24ClNO6/c1-14-10-20(23-17-4-2-3-5-18(17)25(31)33-21(23)11-14)32-13-22(28)27-19(24(29)30)12-15-6-8-16(26)9-7-15/h6-11,19H,2-5,12-13H2,1H3,(H,27,28)(H,29,30)
• InChIKey: VFTFPHPJMSJPID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-2-[2-({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)acetamido]propanoic acid
• IUPAC Traditional name: 3-(4-chlorophenyl)-2-[2-({3-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)acetamido]propanoic acid

Database IDs

• PubChem SID: 164263436
• PubChem CID: 3587816

CALCULATED PROPERTIES

• Acid pKa: 3.3218255
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2991784
• LogD (pH = 7.4): 1.0399117
• Log P: 4.461302
• Molar Refractivity: 121.8977 cm^3
• Polarizability: 47.223137 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