7-[(2E)-2-(hydroxyimino)propoxy]-4-phenyl-2H-chromen-2-one

• ChemBase ID: 190844
• Molecular Formular: C18H15NO4
• Molecular Mass: 309.316
• Monoisotopic Mass: 309.10010797
• SMILES: c1(c2c(oc(=O)c1)cc(OC/C(=N/O)/C)cc2)c1ccccc1
• Canonical SMILES: O/N=C(/COc1ccc2c(c1)oc(=O)cc2c1ccccc1)\C
• InChI: InChI=1S/C18H15NO4/c1-12(19-21)11-22-14-7-8-15-16(13-5-3-2-4-6-13)10-18(20)23-17(15)9-14/h2-10,21H,11H2,1H3/b19-12+
• InChIKey: STLQCBSQLMMPHI-XDHOZWIPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2E)-2-(hydroxyimino)propoxy]-4-phenyl-2H-chromen-2-one
• IUPAC Traditional name: 7-[(2E)-2-(hydroxyimino)propoxy]-4-phenylchromen-2-one

Database IDs

• PubChem SID: 164246754
• PubChem CID: 5416833

CALCULATED PROPERTIES

• Acid pKa: 7.7455378
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8734343
• LogD (pH = 7.4): 2.7149599
• Log P: 2.8759756
• Molar Refractivity: 95.0219 cm^3
• Polarizability: 32.902508 Å^3
• Polar Surface Area: 68.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds