methyl (5Z)-5-({[2-(3,4-dimethoxyphenyl)ethyl]amino}methylidene)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate

• ChemBase ID: 190098
• Molecular Formular: C21H27NO6
• Molecular Mass: 389.44218
• Monoisotopic Mass: 389.18383759
• SMILES: C\1(=C/NCCc2cc(c(cc2)OC)OC)/C(=O)C(C(CC1=O)(C)C)C(=O)OC
• Canonical SMILES: COC(=O)C1C(=O)/C(=C\NCCc2ccc(c(c2)OC)OC)/C(=O)CC1(C)C
• InChI: InChI=1S/C21H27NO6/c1-21(2)11-15(23)14(19(24)18(21)20(25)28-5)12-22-9-8-13-6-7-16(26-3)17(10-13)27-4/h6-7,10,12,18,22H,8-9,11H2,1-5H3/b14-12-
• InChIKey: KHVCOTSEDNAVFW-OWBHPGMISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (5Z)-5-({[2-(3,4-dimethoxyphenyl)ethyl]amino}methylidene)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
• IUPAC Traditional name: methyl (5Z)-5-({[2-(3,4-dimethoxyphenyl)ethyl]amino}methylidene)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate

Database IDs

• PubChem SID: 164246008
• PubChem CID: 16397433

CALCULATED PROPERTIES

• Acid pKa: 9.234247
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.875883
• LogD (pH = 7.4): 2.8697054
• Log P: 2.6426365
• Molar Refractivity: 104.1068 cm^3
• Polarizability: 40.34386 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds