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

• ChemBase ID: 78681
• Molecular Formular: C18H17NO6
• Molecular Mass: 343.33068
• Monoisotopic Mass: 343.10558727
• SMILES: [N+](=O)(c1cc(ccc1)C(=O)/C=C/c1cc(c(c(c1)OC)OC)OC)[O-]
• Canonical SMILES: COc1cc(/C=C/C(=O)c2cccc(c2)[N+](=O)[O-])cc(c1OC)OC
• InChI: InChI=1S/C18H17NO6/c1-23-16-9-12(10-17(24-2)18(16)25-3)7-8-15(20)13-5-4-6-14(11-13)19(21)22/h4-11H,1-3H3
• InChIKey: OYCXONLNNCKOQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00115244
• PubChem SID: 162043444
• PubChem CID: 5346492

CALCULATED PROPERTIES

• Acid pKa: 16.412247
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.3572958
• LogD (pH = 7.4): 3.3572958
• Log P: 3.3572958
• Molar Refractivity: 93.5913 cm^3
• Polarizability: 34.779312 Å^3
• Polar Surface Area: 90.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true