(4E)-2-phenyl-4-(pyridin-3-ylmethylidene)-4,5-dihydro-1,3-oxazol-5-one

• ChemBase ID: 121934
• Molecular Formular: C15H10N2O2
• Molecular Mass: 250.2521
• Monoisotopic Mass: 250.07422757
• SMILES: N1=C(OC(=O)/C/1=C\c1cnccc1)c1ccccc1
• Canonical SMILES: O=C1OC(=N/C/1=C/c1cccnc1)c1ccccc1
• InChI: InChI=1S/C15H10N2O2/c18-15-13(9-11-5-4-8-16-10-11)17-14(19-15)12-6-2-1-3-7-12/h1-10H/b13-9+
• InChIKey: VLVHAYVBYFGEEF-UKTHLTGXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-2-phenyl-4-(pyridin-3-ylmethylidene)-4,5-dihydro-1,3-oxazol-5-one
• IUPAC Traditional name: (4E)-2-phenyl-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one
• Synonyms: (E)-2-phenyl-4-(pyridin-3-ylmethylene)oxazol-5(4H)-one

Database IDs

• PubChem SID: 162216287
• PubChem CID: 1551556

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5681193
• LogD (pH = 7.4): 2.6219628
• Log P: 2.6227057
• Molar Refractivity: 71.6717 cm^3
• Polarizability: 26.96013 Å^3
• Polar Surface Area: 51.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true