(2E)-1-[4-(benzyloxy)-2-(oxiran-2-ylmethoxy)phenyl]-3-phenylprop-2-en-1-one

• ChemBase ID: 176100
• Molecular Formular: C25H22O4
• Molecular Mass: 386.43978
• Monoisotopic Mass: 386.15180918
• SMILES: c1cc(cc(c1C(=O)/C=C/c1ccccc1)OCC1OC1)OCc1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1OCC1OC1)OCc1ccccc1)/C=C/c1ccccc1
• InChI: InChI=1S/C25H22O4/c26-24(14-11-19-7-3-1-4-8-19)23-13-12-21(15-25(23)29-18-22-17-28-22)27-16-20-9-5-2-6-10-20/h1-15,22H,16-18H2/b14-11+
• InChIKey: NYGVKKULCRTECA-SDNWHVSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-[4-(benzyloxy)-2-(oxiran-2-ylmethoxy)phenyl]-3-phenylprop-2-en-1-one
• IUPAC Traditional name: (2E)-1-[4-(benzyloxy)-2-(oxiran-2-ylmethoxy)phenyl]-3-phenylprop-2-en-1-one
• Synonyms: 1-[2-(Oxiranylmethoxy)-4-(phenylmethoxy)phenyl]-3-phenyl-2-propen-1-one; 3-Oxo-1-phenyl-3-[2'-(2'',3''-epoxypropoxy)-4'-benzyloxyphenyl]propene

Database IDs

• PubChem SID: 164232010
• PubChem CID: 13565924

CALCULATED PROPERTIES

• Acid pKa: 16.599348
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.1407228
• LogD (pH = 7.4): 5.1407223
• Log P: 5.1407228
• Molar Refractivity: 113.1607 cm^3
• Polarizability: 43.61403 Å^3
• Polar Surface Area: 48.06 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Yellow Oil