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

• ChemBase ID: 187933
• Molecular Formular: C23H31NO6
• Molecular Mass: 417.49534
• Monoisotopic Mass: 417.21513772
• SMILES: C\1(=C(/NCCc2cc(c(cc2)OC)OC)\CC)/C(=O)C(C(CC1=O)(C)C)C(=O)OC
• Canonical SMILES: COC(=O)C1C(=O)/C(=C(\NCCc2ccc(c(c2)OC)OC)/CC)/C(=O)CC1(C)C
• InChI: InChI=1S/C23H31NO6/c1-7-15(24-11-10-14-8-9-17(28-4)18(12-14)29-5)19-16(25)13-23(2,3)20(21(19)26)22(27)30-6/h8-9,12,20,24H,7,10-11,13H2,1-6H3/b19-15-
• InChIKey: RCAMWLJSPXKAOG-CYVLTUHYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243843
• PubChem CID: 5905194

CALCULATED PROPERTIES

• Acid pKa: 9.32689
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.4707491
• LogD (pH = 7.4): 3.4657633
• Log P: 3.2374983
• Molar Refractivity: 114.4499 cm^3
• Polarizability: 44.014065 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds