(2E)-3-(dimethylamino)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

• ChemBase ID: 119892
• Molecular Formular: C14H19NO4
• Molecular Mass: 265.30496
• Monoisotopic Mass: 265.13140809
• SMILES: c1(c(cc(C(=O)/C=C/N(C)C)cc1OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)/C=C/N(C)C
• InChI: InChI=1S/C14H19NO4/c1-15(2)7-6-11(16)10-8-12(17-3)14(19-5)13(9-10)18-4/h6-9H,1-5H3/b7-6+
• InChIKey: JIGZEKCEQRCNIS-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(dimethylamino)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(dimethylamino)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• Synonyms: (E)-3-(dimethylamino)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

Database IDs

• PubChem SID: 162108197
• PubChem CID: 21995328

CALCULATED PROPERTIES

• Acid pKa: 17.318039
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.6873304
• LogD (pH = 7.4): 1.3798723
• Log P: 1.4022075
• Molar Refractivity: 74.2026 cm^3
• Polarizability: 28.0503 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true