(4Z)-2-(4-methoxyphenyl)-4-[(1-methyl-1H-indol-3-yl)methylidene]-4,5-dihydro-1,3-oxazol-5-one

• ChemBase ID: 220043
• Molecular Formular: C20H16N2O3
• Molecular Mass: 332.35264
• Monoisotopic Mass: 332.11609238
• SMILES: N1=C(OC(=O)/C/1=C/c1cn(c2c1cccc2)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1=N/C(=C\c2cn(c3c2cccc3)C)/C(=O)O1
• InChI: InChI=1S/C20H16N2O3/c1-22-12-14(16-5-3-4-6-18(16)22)11-17-20(23)25-19(21-17)13-7-9-15(24-2)10-8-13/h3-12H,1-2H3/b17-11-
• InChIKey: VQCKUIULXCCPRT-BOPFTXTBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4Z)-2-(4-methoxyphenyl)-4-[(1-methyl-1H-indol-3-yl)methylidene]-4,5-dihydro-1,3-oxazol-5-one
• IUPAC Traditional name: (4Z)-2-(4-methoxyphenyl)-4-[(1-methylindol-3-yl)methylidene]-1,3-oxazol-5-one

Database IDs

• PubChem SID: 164275953
• PubChem CID: 17571900

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.0051446
• LogD (pH = 7.4): 4.005145
• Log P: 4.005145
• Molar Refractivity: 96.275 cm^3
• Polarizability: 37.351685 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds