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

• ChemBase ID: 59727
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: C(=C\N(C)C)/C(=O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(=O)/C=C/N(C)C
• InChI: InChI=1S/C13H17NO3/c1-14(2)8-7-11(15)10-5-6-12(16-3)13(9-10)17-4/h5-9H,1-4H3/b8-7+
• InChIKey: SUPCYQIUOSDKPA-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(3,4-dimethoxyphenyl)-3-(dimethylamino)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-(3,4-dimethoxyphenyl)-3-(dimethylamino)prop-2-en-1-one
• Synonyms: (2E)-1-(3,4-Dimethoxyphenyl)-3-(dimethylamino)-prop-2-en-1-one; (E)-1-(3,4-dimethoxyphenyl)-3-(dimethylamino)prop-2-en-1-one

Database IDs

• MDL Number: MFCD02187201
• PubChem SID: 162064490
• PubChem CID: 1481362

CALCULATED PROPERTIES

• Acid pKa: 17.450855
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8280309
• LogD (pH = 7.4): 1.5364686
• Log P: 1.5598787
• Molar Refractivity: 67.7394 cm^3
• Polarizability: 25.51841 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false