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

• ChemBase ID: 36209
• Molecular Formular: C17H17NO3
• Molecular Mass: 283.32178
• Monoisotopic Mass: 283.12084341
• SMILES: C(=C\c1cc(c(cc1)OC)OC)/C(=O)c1ccc(N)cc1
• Canonical SMILES: COc1cc(/C=C/C(=O)c2ccc(cc2)N)ccc1OC
• InChI: InChI=1S/C17H17NO3/c1-20-16-10-4-12(11-17(16)21-2)3-9-15(19)13-5-7-14(18)8-6-13/h3-11H,18H2,1-2H3/b9-3+
• InChIKey: QKPHRSWFCYOYQF-YCRREMRBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09559392
• PubChem SID: 160999516
• PubChem CID: 22786808

CALCULATED PROPERTIES

• Acid pKa: 17.440107
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7444594
• LogD (pH = 7.4): 2.7460368
• Log P: 2.7460568
• Molar Refractivity: 84.5038 cm^3
• Polarizability: 31.5056 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