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

• ChemBase ID: 306266
• Molecular Formular: C16H21NO4
• Molecular Mass: 291.34224
• Monoisotopic Mass: 291.14705816
• SMILES: c1(c(c(cc(c1)/C=C/C(=O)N1CCCC1)OC)OC)OC
• Canonical SMILES: COc1cc(/C=C/C(=O)N2CCCC2)cc(c1OC)OC
• InChI: InChI=1S/C16H21NO4/c1-19-13-10-12(11-14(20-2)16(13)21-3)6-7-15(18)17-8-4-5-9-17/h6-7,10-11H,4-5,8-9H2,1-3H3/b7-6+
• InChIKey: TYFKYDTUEMTUNY-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 886989-88-4

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7092788
• LogD (pH = 7.4): 1.7092794
• Log P: 1.7092794
• Molar Refractivity: 81.6061 cm^3
• Polarizability: 31.09309 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder