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

• ChemBase ID: 183732
• Molecular Formular: C14H16O4
• Molecular Mass: 248.27444
• Monoisotopic Mass: 248.10485899
• SMILES: C1(OC1)(C(=O)/C=C/c1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(/C=C/C(=O)C2(C)CO2)ccc1OC
• InChI: InChI=1S/C14H16O4/c1-14(9-18-14)13(15)7-5-10-4-6-11(16-2)12(8-10)17-3/h4-8H,9H2,1-3H3/b7-5+
• InChIKey: BVWFKZUUAAEAPP-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3,4-dimethoxyphenyl)-1-(2-methyloxiran-2-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(3,4-dimethoxyphenyl)-1-(2-methyloxiran-2-yl)prop-2-en-1-one

Database IDs

• PubChem SID: 164239642
• PubChem CID: 5844183

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.449445
• LogD (pH = 7.4): 2.449445
• Log P: 2.449445
• Molar Refractivity: 68.4804 cm^3
• Polarizability: 26.28694 Å^3
• Polar Surface Area: 48.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds