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

• ChemBase ID: 36207
• Molecular Formular: C17H17NO3
• Molecular Mass: 283.32178
• Monoisotopic Mass: 283.12084341
• SMILES: C(=C\c1c(cc(cc1)OC)OC)/C(=O)c1ccc(N)cc1
• Canonical SMILES: COc1cc(OC)ccc1/C=C/C(=O)c1ccc(cc1)N
• InChI: InChI=1S/C17H17NO3/c1-20-15-9-5-13(17(11-15)21-2)6-10-16(19)12-3-7-14(18)8-4-12/h3-11H,18H2,1-2H3/b10-6+
• InChIKey: ZUQFGBMQBPDYSY-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(4-aminophenyl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-(4-aminophenyl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
• Synonyms: (2E)-1-(4-Aminophenyl)-3-(2,4-dimethoxyphenyl)-prop-2-en-1-one

Database IDs

• MDL Number: MFCD09559390
• PubChem SID: 160999514
• PubChem CID: 10265838

CALCULATED PROPERTIES

• Acid pKa: 17.045673
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7446837
• LogD (pH = 7.4): 2.7460394
• Log P: 2.7460568
• Molar Refractivity: 84.5038 cm^3
• Polarizability: 31.50555 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false