N-[(4Z)-3-(1-benzofuran-2-yl)-6-ethyl-7-methoxy-2-methyl-4H-chromen-4-ylidene]hydroxylamine

• ChemBase ID: 208545
• Molecular Formular: C21H19NO4
• Molecular Mass: 349.37986
• Monoisotopic Mass: 349.13140809
• SMILES: c1(/c(=N\O)/c2c(oc1C)cc(c(c2)CC)OC)c1oc2c(c1)cccc2
• Canonical SMILES: CCc1cc2c(cc1OC)oc(c(/c/2=N\O)c1cc2c(o1)cccc2)C
• InChI: InChI=1S/C21H19NO4/c1-4-13-9-15-18(11-17(13)24-3)25-12(2)20(21(15)22-23)19-10-14-7-5-6-8-16(14)26-19/h5-11,23H,4H2,1-3H3/b22-21-
• InChIKey: ILZZJRRVENDLFB-DQRAZIAOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4Z)-3-(1-benzofuran-2-yl)-6-ethyl-7-methoxy-2-methyl-4H-chromen-4-ylidene]hydroxylamine
• IUPAC Traditional name: N-[(4Z)-3-(1-benzofuran-2-yl)-6-ethyl-7-methoxy-2-methylchromen-4-ylidene]hydroxylamine

Database IDs

• PubChem SID: 164264455
• PubChem CID: 6875467

CALCULATED PROPERTIES

• Acid pKa: 8.531823
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.4281626
• LogD (pH = 7.4): 4.397767
• Log P: 4.428564
• Molar Refractivity: 100.205 cm^3
• Polarizability: 38.97113 Å^3
• Polar Surface Area: 64.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds