3-[4-(4-chlorobenzoyl)phenoxy]pyrrolidine hydrochloride

• ChemBase ID: 21076
• Molecular Formular: C17H17Cl2NO2
• Molecular Mass: 338.22838
• Monoisotopic Mass: 337.06363415
• SMILES: C(=O)(c1ccc(OC2CCNC2)cc1)c1ccc(cc1)Cl.Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)c1ccc(cc1)OC1CNCC1.Cl
• InChI: InChI=1S/C17H16ClNO2.ClH/c18-14-5-1-12(2-6-14)17(20)13-3-7-15(8-4-13)21-16-9-10-19-11-16;/h1-8,16,19H,9-11H2;1H
• InChIKey: AMHKRWGIYXTTEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(4-chlorobenzoyl)phenoxy]pyrrolidine hydrochloride
• IUPAC Traditional name: 3-[4-(4-chlorobenzoyl)phenoxy]pyrrolidine hydrochloride
• Synonyms: (4-Chlorophenyl)[4-(3-pyrrolidinyloxy)phenyl]-methanone hydrochloride

Database IDs

• MDL Number: MFCD11100509
• PubChem SID: 160984383
• PubChem CID: 46735728

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.23619252
• LogD (pH = 7.4): 0.8085438
• Log P: 3.4627707
• Molar Refractivity: 83.1925 cm^3
• Polarizability: 32.679615 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false