1-(2-hydroxyphenyl)-3-{5-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-yl}prop-2-en-1-one

• ChemBase ID: 95557
• Molecular Formular: C20H12F3NO5
• Molecular Mass: 403.3081896
• Monoisotopic Mass: 403.06675715
• SMILES: [N+](=O)(c1cc(ccc1c1ccc(o1)/C=C/C(=O)c1ccccc1O)C(F)(F)F)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1c1ccc(o1)/C=C/C(=O)c1ccccc1O)C(F)(F)F
• InChI: InChI=1S/C20H12F3NO5/c21-20(22,23)12-5-8-14(16(11-12)24(27)28)19-10-7-13(29-19)6-9-18(26)15-3-1-2-4-17(15)25/h1-11,25H
• InChIKey: YGMPRRIWRGHBBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxyphenyl)-3-{5-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-yl}prop-2-en-1-one
• IUPAC Traditional name: 1-(2-hydroxyphenyl)-3-{5-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-yl}prop-2-en-1-one
• Synonyms: 1-(2-hydroxyphenyl)-3-{5-[2-nitro-4-(trifluoromethyl)phenyl]-2-furyl}prop-2-en-1-one

Database IDs

• MDL Number: MFCD09998098
• PubChem SID: 162082206
• PubChem CID: 5709139

CALCULATED PROPERTIES

• Acid pKa: 7.9405107
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.680505
• LogD (pH = 7.4): 5.573024
• Log P: 5.682066
• Molar Refractivity: 99.5609 cm^3
• Polarizability: 36.7165 Å^3
• Polar Surface Area: 96.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false