2-(3-{1-[2-(3,4-dichlorophenyl)-N-methylacetamido]-2-(pyrrolidin-1-yl)ethyl}phenoxy)acetic acid

• ChemBase ID: 127784
• Molecular Formular: C23H26Cl2N2O4
• Molecular Mass: 465.36954
• Monoisotopic Mass: 464.12696268
• SMILES: C1CCCN1CC(c1cccc(c1)OCC(=O)O)N(C)C(=O)Cc1cc(Cl)c(cc1)Cl
• Canonical SMILES: OC(=O)COc1cccc(c1)C(N(C(=O)Cc1ccc(c(c1)Cl)Cl)C)CN1CCCC1
• InChI: InChI=1S/C23H26Cl2N2O4/c1-26(22(28)12-16-7-8-19(24)20(25)11-16)21(14-27-9-2-3-10-27)17-5-4-6-18(13-17)31-15-23(29)30/h4-8,11,13,21H,2-3,9-10,12,14-15H2,1H3,(H,29,30)
• InChIKey: JKYJSFISYHSNOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{1-[2-(3,4-dichlorophenyl)-N-methylacetamido]-2-(pyrrolidin-1-yl)ethyl}phenoxy)acetic acid
• IUPAC Traditional name: 3-{1-[2-(3,4-dichlorophenyl)-N-methylacetamido]-2-(pyrrolidin-1-yl)ethyl}phenoxyacetic acid
• Synonyms: ICI-204,448

Database IDs

• CAS Number: 121264-04-8
• PubChem SID: 162222102
• PubChem CID: 3683
• CHEMBL: 23472
• Wikipedia Title: ICI-204,448

CALCULATED PROPERTIES

• Acid pKa: 3.1956012
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2569684
• LogD (pH = 7.4): 1.2211864
• Log P: 1.2570902
• Molar Refractivity: 120.9815 cm^3
• Polarizability: 47.1759 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true