(2E)-3-(dimethylamino)-1,2-bis(4-methoxyphenyl)prop-2-en-1-one

• ChemBase ID: 41455
• Molecular Formular: C19H21NO3
• Molecular Mass: 311.37494
• Monoisotopic Mass: 311.15214354
• SMILES: C(=C\N(C)C)(/C(=O)c1ccc(cc1)OC)\c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C(=C\N(C)C)/C(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C19H21NO3/c1-20(2)13-18(14-5-9-16(22-3)10-6-14)19(21)15-7-11-17(23-4)12-8-15/h5-13H,1-4H3/b18-13+
• InChIKey: ITDZPUDNXYVUGW-QGOAFFKASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(dimethylamino)-1,2-bis(4-methoxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(dimethylamino)-1,2-bis(4-methoxyphenyl)prop-2-en-1-one
• Synonyms: 3-(Dimethylamino)-1,2-bis(4-methoxyphenyl)-2-propen-1-one

Database IDs

• CAS Number: 66521-59-3
• MDL Number: MFCD03425780
• PubChem SID: 162046218
• PubChem CID: 2763967

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8909547
• LogD (pH = 7.4): 3.221599
• Log P: 3.2279665
• Molar Refractivity: 92.1915 cm^3
• Polarizability: 35.178833 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121 °C; 119-121°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%