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

• ChemBase ID: 207475
• Molecular Formular: C25H24ClNO6
• Molecular Mass: 469.91416
• Monoisotopic Mass: 469.12921517
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1)CCCC3
• Canonical SMILES: O=C(NC(C(=O)O)Cc1ccc(cc1)Cl)COc1ccc2c(c1C)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C25H24ClNO6/c1-14-21(11-10-18-17-4-2-3-5-19(17)25(31)33-23(14)18)32-13-22(28)27-20(24(29)30)12-15-6-8-16(26)9-7-15/h6-11,20H,2-5,12-13H2,1H3,(H,27,28)(H,29,30)
• InChIKey: GLDJVJZHWUUVDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263385
• PubChem CID: 3709479

CALCULATED PROPERTIES

• Acid pKa: 3.453282
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4247613
• LogD (pH = 7.4): 1.0724775
• Log P: 4.461302
• Molar Refractivity: 121.8977 cm^3
• Polarizability: 47.22307 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