3-(4-chlorophenyl)-2-[2-({6-oxo-6H-benzo[c]chromen-3-yl}oxy)acetamido]propanoic acid

• ChemBase ID: 205367
• Molecular Formular: C24H18ClNO6
• Molecular Mass: 451.85582
• Monoisotopic Mass: 451.08226498
• SMILES: c1(=O)oc2c(c3c1cccc3)ccc(c2)OCC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(NC(C(=O)O)Cc1ccc(cc1)Cl)COc1ccc2c(c1)oc(=O)c1c2cccc1
• InChI: InChI=1S/C24H18ClNO6/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/h1-10,12,20H,11,13H2,(H,26,27)(H,28,29)
• InChIKey: RNKSTJPKXBWOCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-2-[2-({6-oxo-6H-benzo[c]chromen-3-yl}oxy)acetamido]propanoic acid
• IUPAC Traditional name: 3-(4-chlorophenyl)-2-[2-({6-oxobenzo[c]chromen-3-yl}oxy)acetamido]propanoic acid

Database IDs

• PubChem SID: 164261277
• PubChem CID: 3733527

CALCULATED PROPERTIES

• Acid pKa: 3.4518838
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9316099
• LogD (pH = 7.4): 0.58028036
• Log P: 3.9694915
• Molar Refractivity: 116.2081 cm^3
• Polarizability: 46.18522 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