(2E)-1-(4-aminophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

• ChemBase ID: 36230
• Molecular Formular: C18H19NO4
• Molecular Mass: 313.34776
• Monoisotopic Mass: 313.13140809
• SMILES: c1(c(cc(/C=C/C(=O)c2ccc(N)cc2)cc1OC)OC)OC
• Canonical SMILES: COc1cc(/C=C/C(=O)c2ccc(cc2)N)cc(c1OC)OC
• InChI: InChI=1S/C18H19NO4/c1-21-16-10-12(11-17(22-2)18(16)23-3)4-9-15(20)13-5-7-14(19)8-6-13/h4-11H,19H2,1-3H3/b9-4+
• InChIKey: HORVIDXMQQVQAS-RUDMXATFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(4-aminophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-(4-aminophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• Synonyms: (2E)-1-(4-Aminophenyl)-3-(3,4,5-trimethoxyphenyl)-prop-2-en-1-one

Database IDs

• MDL Number: MFCD09559408
• PubChem SID: 160999537
• PubChem CID: 10615085

CALCULATED PROPERTIES

• Acid pKa: 17.3034
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5869296
• LogD (pH = 7.4): 2.5883672
• Log P: 2.5883856
• Molar Refractivity: 90.967 cm^3
• Polarizability: 34.023922 Å^3
• Polar Surface Area: 70.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false