(2E)-1-(4-hydroxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one

• ChemBase ID: 60190
• Molecular Formular: C15H11NO4
• Molecular Mass: 269.25214
• Monoisotopic Mass: 269.06880784
• SMILES: c1c(ccc(c1)/C=C/C(=O)c1ccc(cc1)O)[N+](=O)[O-]
• Canonical SMILES: Oc1ccc(cc1)C(=O)/C=C/c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C15H11NO4/c17-14-8-4-12(5-9-14)15(18)10-3-11-1-6-13(7-2-11)16(19)20/h1-10,17H/b10-3+
• InChIKey: DATNNMBFPMYEKO-XCVCLJGOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(4-hydroxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-(4-hydroxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one
• Synonyms: (2E)-1-(4-Hydroxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD04686688
• PubChem SID: 162025931
• PubChem CID: 6213956

CALCULATED PROPERTIES

• Acid pKa: 7.87325
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5249212
• LogD (pH = 7.4): 3.4017859
• Log P: 3.5267441
• Molar Refractivity: 76.1826 cm^3
• Polarizability: 27.797375 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false