(2E)-1-{4-[(4-chlorophenyl)methoxy]phenyl}-3-(dimethylamino)prop-2-en-1-one

• ChemBase ID: 61187
• Molecular Formular: C18H18ClNO2
• Molecular Mass: 315.79402
• Monoisotopic Mass: 315.1026065
• SMILES: C(=C\N(C)C)/C(=O)c1ccc(OCc2ccc(Cl)cc2)cc1
• Canonical SMILES: CN(/C=C/C(=O)c1ccc(cc1)OCc1ccc(cc1)Cl)C
• InChI: InChI=1S/C18H18ClNO2/c1-20(2)12-11-18(21)15-5-9-17(10-6-15)22-13-14-3-7-16(19)8-4-14/h3-12H,13H2,1-2H3/b12-11+
• InChIKey: GLQMQTGOBKVJAC-VAWYXSNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-{4-[(4-chlorophenyl)methoxy]phenyl}-3-(dimethylamino)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-{4-[(4-chlorophenyl)methoxy]phenyl}-3-(dimethylamino)prop-2-en-1-one
• Synonyms: (2E)-1-{4-[(4-Chlorobenzyl)oxy]phenyl}-3-(dimethylamino)prop-2-en-1-one

Database IDs

• MDL Number: MFCD19103640
• PubChem SID: 162026928
• PubChem CID: 50741513

CALCULATED PROPERTIES

• Acid pKa: 17.57691
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.297943
• LogD (pH = 7.4): 4.021589
• Log P: 4.0460677
• Molar Refractivity: 90.6936 cm^3
• Polarizability: 34.447285 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false