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

• ChemBase ID: 193555
• Molecular Formular: C18H15NO4
• Molecular Mass: 309.316
• Monoisotopic Mass: 309.10010797
• SMILES: C\1(=C/c2c(c(OC)ccc2)OC)/C(=NOC1=O)c1ccccc1
• Canonical SMILES: COc1c(cccc1OC)/C=C\1/C(=O)ON=C1c1ccccc1
• InChI: InChI=1S/C18H15NO4/c1-21-15-10-6-9-13(17(15)22-2)11-14-16(19-23-18(14)20)12-7-4-3-5-8-12/h3-11H,1-2H3/b14-11+
• InChIKey: IOUFGDIGTMVGHD-SDNWHVSQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249465
• PubChem CID: 707321

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7712324
• LogD (pH = 7.4): 3.7712772
• Log P: 3.7712777
• Molar Refractivity: 86.2072 cm^3
• Polarizability: 32.904408 Å^3
• Polar Surface Area: 57.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds