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

• ChemBase ID: 207478
• Molecular Formular: C24H22ClNO6
• Molecular Mass: 455.88758
• Monoisotopic Mass: 455.11356511
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1)cc3)CCCC2
• Canonical SMILES: O=C(NC(C(=O)O)Cc1ccc(cc1)Cl)COc1ccc2c(c1)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C24H22ClNO6/c25-15-7-5-14(6-8-15)11-20(23(28)29)26-22(27)13-31-16-9-10-18-17-3-1-2-4-19(17)24(30)32-21(18)12-16/h5-10,12,20H,1-4,11,13H2,(H,26,27)(H,28,29)
• InChIKey: KLTSICJAEVNCFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263388
• PubChem CID: 3717308

CALCULATED PROPERTIES

• Acid pKa: 3.3388028
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8019098
• LogD (pH = 7.4): 0.53028446
• Log P: 3.9478803
• Molar Refractivity: 116.8565 cm^3
• Polarizability: 45.463013 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