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

• ChemBase ID: 112402
• Molecular Formular: C18H19NO
• Molecular Mass: 265.34956
• Monoisotopic Mass: 265.14666423
• SMILES: CN(C)c1ccc(cc1)/C=C/C(=O)c1ccc(C)cc1
• Canonical SMILES: Cc1ccc(cc1)C(=O)/C=C/c1ccc(cc1)N(C)C
• InChI: InChI=1S/C18H19NO/c1-14-4-9-16(10-5-14)18(20)13-8-15-6-11-17(12-7-15)19(2)3/h4-13H,1-3H3
• InChIKey: WDFJWHWYPOZAQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(dimethylamino)phenyl]-1-(4-methylphenyl)prop-2-en-1-one
• IUPAC Traditional name: 3-[4-(dimethylamino)phenyl]-1-(4-methylphenyl)prop-2-en-1-one
• Synonyms: omega-(p-DIMETHYLAMINOBENZYLIDENE)-4-METHYL ACETOPHENONE

Database IDs

• CAS Number: 19132-98-0
• PubChem SID: 162097321
• PubChem CID: 5983663

CALCULATED PROPERTIES

• Acid pKa: 17.507957
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4437976
• LogD (pH = 7.4): 4.5108647
• Log P: 4.5117908
• Molar Refractivity: 86.3468 cm^3
• Polarizability: 31.969578 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05223757

MP Biomedicals Rare Chemical collection