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

• ChemBase ID: 36229
• Molecular Formular: C18H19NO4
• Molecular Mass: 313.34776
• Monoisotopic Mass: 313.13140809
• SMILES: c1c(c(/C=C/C(=O)c2ccc(N)cc2)cc(c1OC)OC)OC
• Canonical SMILES: COc1cc(OC)c(cc1/C=C/C(=O)c1ccc(cc1)N)OC
• InChI: InChI=1S/C18H19NO4/c1-21-16-11-18(23-3)17(22-2)10-13(16)6-9-15(20)12-4-7-14(19)8-5-12/h4-11H,19H2,1-3H3/b9-6+
• InChIKey: QRCJOGDGBXUHKG-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09559407
• PubChem SID: 160999536
• PubChem CID: 10018459

CALCULATED PROPERTIES

• Molar Refractivity: 90.967 cm^3
• Polarizability: 34.02299 Å^3
• Polar Surface Area: 70.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 16.89085
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5871286
• LogD (pH = 7.4): 2.5883696
• Log P: 2.5883856

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false