1-(2-hydroxy-5-nitrophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one

• ChemBase ID: 80266
• Molecular Formular: C16H13NO5
• Molecular Mass: 299.27812
• Monoisotopic Mass: 299.07937252
• SMILES: [N+](=O)(c1ccc(c(c1)C(=O)/C=C/c1ccc(cc1)OC)O)[O-]
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)c1cc(ccc1O)[N+](=O)[O-]
• InChI: InChI=1S/C16H13NO5/c1-22-13-6-2-11(3-7-13)4-8-15(18)14-10-12(17(20)21)5-9-16(14)19/h2-10,19H,1H3
• InChIKey: CVIUOQUFJVUJFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00227714
• PubChem SID: 162067386
• PubChem CID: 5286928

CALCULATED PROPERTIES

• Acid pKa: 5.7763124
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.8366485
• LogD (pH = 7.4): 2.5245156
• Log P: 4.019073
• Molar Refractivity: 82.6458 cm^3
• Polarizability: 30.334387 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true