2-(1-{[2-(3,4-dimethoxyphenyl)ethyl]amino}pentylidene)-5,5-dimethylcyclohexane-1,3-dione

• ChemBase ID: 187623
• Molecular Formular: C23H33NO4
• Molecular Mass: 387.51242
• Monoisotopic Mass: 387.24095854
• SMILES: C1(=C(NCCc2cc(c(cc2)OC)OC)CCCC)C(=O)CC(CC1=O)(C)C
• Canonical SMILES: CCCCC(=C1C(=O)CC(CC1=O)(C)C)NCCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C23H33NO4/c1-6-7-8-17(22-18(25)14-23(2,3)15-19(22)26)24-12-11-16-9-10-20(27-4)21(13-16)28-5/h9-10,13,24H,6-8,11-12,14-15H2,1-5H3
• InChIKey: GWUVWHWADWACSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[2-(3,4-dimethoxyphenyl)ethyl]amino}pentylidene)-5,5-dimethylcyclohexane-1,3-dione
• IUPAC Traditional name: 2-(1-{[2-(3,4-dimethoxyphenyl)ethyl]amino}pentylidene)-5,5-dimethylcyclohexane-1,3-dione

Database IDs

• PubChem SID: 164243533
• PubChem CID: 3637528

CALCULATED PROPERTIES

• Acid pKa: 19.200817
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.2460365
• LogD (pH = 7.4): 4.2460623
• Log P: 4.2460628
• Molar Refractivity: 112.5911 cm^3
• Polarizability: 43.22015 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds