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

• ChemBase ID: 36214
• Molecular Formular: C17H17NO2
• Molecular Mass: 267.32238
• Monoisotopic Mass: 267.12592879
• SMILES: C(=C\c1c(OCC)cccc1)/C(=O)c1ccc(N)cc1
• Canonical SMILES: CCOc1ccccc1/C=C/C(=O)c1ccc(cc1)N
• InChI: InChI=1S/C17H17NO2/c1-2-20-17-6-4-3-5-14(17)9-12-16(19)13-7-10-15(18)11-8-13/h3-12H,2,18H2,1H3/b12-9+
• InChIKey: SRFSMZXSPNWGLF-FMIVXFBMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09559396
• PubChem SID: 160999521
• PubChem CID: 10107026

CALCULATED PROPERTIES

• Acid pKa: 16.867014
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2590668
• LogD (pH = 7.4): 3.2605176
• Log P: 3.260536
• Molar Refractivity: 82.7892 cm^3
• Polarizability: 30.846674 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false