(2E)-3-(3,5-dimethoxyphenyl)-1-(pyrrolidin-1-yl)prop-2-en-1-one

• ChemBase ID: 306275
• Molecular Formular: C15H19NO3
• Molecular Mass: 261.31626
• Monoisotopic Mass: 261.13649347
• SMILES: c1(cc(cc(c1)/C=C/C(=O)N1CCCC1)OC)OC
• Canonical SMILES: COc1cc(/C=C/C(=O)N2CCCC2)cc(c1)OC
• InChI: InChI=1S/C15H19NO3/c1-18-13-9-12(10-14(11-13)19-2)5-6-15(17)16-7-3-4-8-16/h5-6,9-11H,3-4,7-8H2,1-2H3/b6-5+
• InChIKey: BRRDATYVUWMJSQ-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3,5-dimethoxyphenyl)-1-(pyrrolidin-1-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(3,5-dimethoxyphenyl)-1-(pyrrolidin-1-yl)prop-2-en-1-one
• Synonyms: N-(3,5-Dimethoxycinnamoyl)pyrrolidine; 4'-Demethoxypiperlotine C

Database IDs

• CAS Number: 807372-38-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8669502
• LogD (pH = 7.4): 1.8669508
• Log P: 1.8669508
• Molar Refractivity: 75.1429 cm^3
• Polarizability: 28.563398 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder