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

• ChemBase ID: 36213
• Molecular Formular: C16H15NO2
• Molecular Mass: 253.2958
• Monoisotopic Mass: 253.11027873
• SMILES: C(=C\c1cc(OC)ccc1)/C(=O)c1ccc(N)cc1
• Canonical SMILES: COc1cccc(c1)/C=C/C(=O)c1ccc(cc1)N
• InChI: InChI=1S/C16H15NO2/c1-19-15-4-2-3-12(11-15)5-10-16(18)13-6-8-14(17)9-7-13/h2-11H,17H2,1H3/b10-5+
• InChIKey: ZCZSDVBWDJFJHL-BJMVGYQFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09559395
• PubChem SID: 160999520
• PubChem CID: 22786809

CALCULATED PROPERTIES

• Acid pKa: 17.257812
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9020183
• LogD (pH = 7.4): 2.9037066
• Log P: 2.903728
• Molar Refractivity: 78.0406 cm^3
• Polarizability: 29.000025 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false