7-[(2E)-2-(hydroxyimino)-2-(4-methylphenyl)ethoxy]-1H,2H,3H,4H-cyclopenta[c]chromen-4-one

• ChemBase ID: 191372
• Molecular Formular: C21H19NO4
• Molecular Mass: 349.37986
• Monoisotopic Mass: 349.13140809
• SMILES: c1(=O)c2c(c3c(o1)cc(OC/C(=N/O)/c1ccc(cc1)C)cc3)CCC2
• Canonical SMILES: O/N=C(\c1ccc(cc1)C)/COc1ccc2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C21H19NO4/c1-13-5-7-14(8-6-13)19(22-24)12-25-15-9-10-17-16-3-2-4-18(16)21(23)26-20(17)11-15/h5-11,24H,2-4,12H2,1H3/b22-19-
• InChIKey: FMBXQTZOIBZZIO-QOCHGBHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2E)-2-(hydroxyimino)-2-(4-methylphenyl)ethoxy]-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
• IUPAC Traditional name: 7-[(2E)-2-(hydroxyimino)-2-(4-methylphenyl)ethoxy]-1H,2H,3H-cyclopenta[c]chromen-4-one

Database IDs

• PubChem SID: 164247282
• PubChem CID: 6323816

CALCULATED PROPERTIES

• Acid pKa: 6.080707
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9557626
• LogD (pH = 7.4): 2.7534564
• Log P: 4.0565996
• Molar Refractivity: 98.2143 cm^3
• Polarizability: 37.613888 Å^3
• Polar Surface Area: 68.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Syn/Anti (6:1)
• Classification: Derivatives & analogs of Natural Compounds