3-chloro-2,3-bis(4-methoxyphenyl)prop-2-enal

• ChemBase ID: 86178
• Molecular Formular: C17H15ClO3
• Molecular Mass: 302.7522
• Monoisotopic Mass: 302.07097202
• SMILES: Cl/C(=C(/c1ccc(cc1)OC)\C=O)/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C(=C(\c1ccc(cc1)OC)/Cl)/C=O
• InChI: InChI=1S/C17H15ClO3/c1-20-14-7-3-12(4-8-14)16(11-19)17(18)13-5-9-15(21-2)10-6-13/h3-11H,1-2H3
• InChIKey: VNRALGZMXHFBPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2,3-bis(4-methoxyphenyl)prop-2-enal
• IUPAC Traditional name: 3-chloro-2,3-bis(4-methoxyphenyl)prop-2-enal
• Synonyms: 3-chloro-2,3-di(4-methoxyphenyl)acrylaldehyde

Database IDs

• MDL Number: MFCD00547134
• PubChem SID: 162073294
• PubChem CID: 735820

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4842784
• LogD (pH = 7.4): 3.4842784
• Log P: 3.4842784
• Molar Refractivity: 84.2292 cm^3
• Polarizability: 32.270798 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true