4-{2-[4-(trifluoromethyl)phenyl]hydrazin-1-ylidene}-3,4-dihydro-1H-2-benzopyran-1,3-dione

• ChemBase ID: 96334
• Molecular Formular: C16H9F3N2O3
• Molecular Mass: 334.2494696
• Monoisotopic Mass: 334.05652682
• SMILES: O1C(=O)/C(=N/Nc2ccc(cc2)C(F)(F)F)/c2c(cccc2)C1=O
• Canonical SMILES: O=C1OC(=O)c2c(/C/1=N\Nc1ccc(cc1)C(F)(F)F)cccc2
• InChI: InChI=1S/C16H9F3N2O3/c17-16(18,19)9-5-7-10(8-6-9)20-21-13-11-3-1-2-4-12(11)14(22)24-15(13)23/h1-8,20H
• InChIKey: KTFOUSHEAURQBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[4-(trifluoromethyl)phenyl]hydrazin-1-ylidene}-3,4-dihydro-1H-2-benzopyran-1,3-dione
• IUPAC Traditional name: 4-{2-[4-(trifluoromethyl)phenyl]hydrazin-1-ylidene}-2-benzopyran-1,3-dione
• Synonyms: 1H-isochromene-1,3,4-trione 4-{N-[4-(trifluoromethyl)phenyl]hydrazone}

Database IDs

• MDL Number: MFCD09998144
• PubChem SID: 162082983
• PubChem CID: 5709414

CALCULATED PROPERTIES

• Acid pKa: 12.437438
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.5082884
• LogD (pH = 7.4): 4.5082846
• Log P: 4.508289
• Molar Refractivity: 80.0179 cm^3
• Polarizability: 28.584293 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true