1-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one

• ChemBase ID: 82295
• Molecular Formular: C17H16ClNO
• Molecular Mass: 285.76804
• Monoisotopic Mass: 285.09204182
• SMILES: N(c1ccc(cc1)/C=C/C(=O)c1ccc(cc1)Cl)(C)C
• Canonical SMILES: Clc1ccc(cc1)C(=O)/C=C/c1ccc(cc1)N(C)C
• InChI: InChI=1S/C17H16ClNO/c1-19(2)16-10-3-13(4-11-16)5-12-17(20)14-6-8-15(18)9-7-14/h3-12H,1-2H3
• InChIKey: WUXTYVHXWDGPIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
• IUPAC Traditional name: 1-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
• Synonyms: 1-(4-Chlorophenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one

Database IDs

• MDL Number: MFCD00018706
• PubChem SID: 162069414
• PubChem CID: 5342002

CALCULATED PROPERTIES

• Acid pKa: 17.322838
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.534421
• LogD (pH = 7.4): 4.601488
• Log P: 4.6024137
• Molar Refractivity: 86.1104 cm^3
• Polarizability: 32.023182 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant