(4Z)-4-[(4-hydroxyphenyl)methylidene]-3-phenyl-4,5-dihydro-1,2-oxazol-5-one

• ChemBase ID: 193599
• Molecular Formular: C16H11NO3
• Molecular Mass: 265.26344
• Monoisotopic Mass: 265.07389322
• SMILES: C\1(=C\c2ccc(cc2)O)/C(=NOC1=O)c1ccccc1
• Canonical SMILES: Oc1ccc(cc1)/C=C/1\C(=O)ON=C1c1ccccc1
• InChI: InChI=1S/C16H11NO3/c18-13-8-6-11(7-9-13)10-14-15(17-20-16(14)19)12-4-2-1-3-5-12/h1-10,18H/b14-10-
• InChIKey: DLOHWMLYAYFFKK-UVTDQMKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4Z)-4-[(4-hydroxyphenyl)methylidene]-3-phenyl-4,5-dihydro-1,2-oxazol-5-one
• IUPAC Traditional name: (4Z)-4-[(4-hydroxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one

Database IDs

• PubChem SID: 164249509
• PubChem CID: 5391637

CALCULATED PROPERTIES

• Acid pKa: 9.302532
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7829351
• LogD (pH = 7.4): 3.777685
• Log P: 3.7830548
• Molar Refractivity: 75.2617 cm^3
• Polarizability: 28.466719 Å^3
• Polar Surface Area: 58.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds