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

• ChemBase ID: 84987
• Molecular Formular: C13H14O3
• Molecular Mass: 218.24846
• Monoisotopic Mass: 218.09429431
• SMILES: O1C(C1)(C(=O)/C=C/c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)C1(C)CO1
• InChI: InChI=1S/C13H14O3/c1-13(9-16-13)12(14)8-5-10-3-6-11(15-2)7-4-10/h3-8H,9H2,1-2H3
• InChIKey: JZHPLWCDDUICIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-methoxyphenyl)-1-(2-methyloxiran-2-yl)prop-2-en-1-one; 3-(4-methoxyphenyl)-1-(2-methyloxiran-2-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(4-methoxyphenyl)-1-(2-methyloxiran-2-yl)prop-2-en-1-one; 3-(4-methoxyphenyl)-1-(2-methyloxiran-2-yl)prop-2-en-1-one
• Synonyms: 3-(4-methoxyphenyl)-1-(2-methyloxiran-2-yl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00220478
• PubChem SID: 162072103
• PubChem CID: 5712150

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6071162
• LogD (pH = 7.4): 2.6071162
• Log P: 2.6071162
• Molar Refractivity: 62.0172 cm^3
• Polarizability: 23.758837 Å^3
• Polar Surface Area: 38.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds