ethyl 2-[(E)-2-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)diazen-1-yl]-2-ethyl-3-oxobutanoate

• ChemBase ID: 189229
• Molecular Formular: C19H22N2O5
• Molecular Mass: 358.38838
• Monoisotopic Mass: 358.15287181
• SMILES: C(/N=N/c1cc2c(oc(=O)cc2C)cc1C)(C(=O)OCC)(C(=O)C)CC
• Canonical SMILES: CCOC(=O)C(C(=O)C)(/N=N/c1cc2c(C)cc(=O)oc2cc1C)CC
• InChI: InChI=1S/C19H22N2O5/c1-6-19(13(5)22,18(24)25-7-2)21-20-15-10-14-11(3)9-17(23)26-16(14)8-12(15)4/h8-10H,6-7H2,1-5H3/b21-20+
• InChIKey: KSVNETLGCGTQCQ-QZQOTICOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(E)-2-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)diazen-1-yl]-2-ethyl-3-oxobutanoate
• IUPAC Traditional name: ethyl 2-[(E)-2-(4,7-dimethyl-2-oxochromen-6-yl)diazen-1-yl]-2-ethyl-3-oxobutanoate

Database IDs

• PubChem SID: 164245139
• PubChem CID: 3318009

CALCULATED PROPERTIES

• Acid pKa: 16.922915
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.1701384
• LogD (pH = 7.4): 4.1701384
• Log P: 4.1701384
• Molar Refractivity: 97.7698 cm^3
• Polarizability: 36.58744 Å^3
• Polar Surface Area: 94.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds