4-(dimethylamino)-1,1-diphenylbut-3-en-2-one

• ChemBase ID: 40138
• Molecular Formular: C18H19NO
• Molecular Mass: 265.34956
• Monoisotopic Mass: 265.14666423
• SMILES: C(=C\N(C)C)/C(=O)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CN(/C=C/C(=O)C(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C18H19NO/c1-19(2)14-13-17(20)18(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-14,18H,1-2H3/b14-13+
• InChIKey: JKRJXPWLKZXGLL-BUHFOSPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethylamino)-1,1-diphenylbut-3-en-2-one; (3E)-4-(dimethylamino)-1,1-diphenylbut-3-en-2-one
• IUPAC Traditional name: 4-(dimethylamino)-1,1-diphenylbut-3-en-2-one; (3E)-4-(dimethylamino)-1,1-diphenylbut-3-en-2-one
• Synonyms: 4-(Dimethylamino)-1,1-diphenylbut-3-en-2-one; 4-(Dimethylamino)-1,1-diphenyl-3-buten-2-one

Database IDs

• MDL Number: MFCD02089618
• PubChem SID: 162044901
• PubChem CID: 5714047

CALCULATED PROPERTIES

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 17.212265
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9703512
• LogD (pH = 7.4): 3.9159708
• Log P: 3.9617379
• Molar Refractivity: 83.9384 cm^3
• Polarizability: 31.988382 Å^3
• Polar Surface Area: 20.31 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%