(2E)-1-[4-(difluoromethoxy)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one

• ChemBase ID: 208821
• Molecular Formular: C18H16F2O4
• Molecular Mass: 334.3140464
• Monoisotopic Mass: 334.10166543
• SMILES: C(=C\c1cc(c(cc1)OC)OC)/C(=O)c1ccc(OC(F)F)cc1
• Canonical SMILES: COc1cc(/C=C/C(=O)c2ccc(cc2)OC(F)F)ccc1OC
• InChI: InChI=1S/C18H16F2O4/c1-22-16-10-4-12(11-17(16)23-2)3-9-15(21)13-5-7-14(8-6-13)24-18(19)20/h3-11,18H,1-2H3/b9-3+
• InChIKey: HCGSXADMYXDXJC-YCRREMRBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-[4-(difluoromethoxy)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-[4-(difluoromethoxy)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one

Database IDs

• PubChem SID: 164264731
• PubChem CID: 6214044

CALCULATED PROPERTIES

• Acid pKa: 17.05184
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.34407
• LogD (pH = 7.4): 4.34407
• Log P: 4.34407
• Molar Refractivity: 86.2755 cm^3
• Polarizability: 32.343033 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds