ethyl 4-(2,5-dimethoxyphenyl)-5-hydroxy-2,7,7-trimethyl-5,6,7,8-tetrahydroquinoline-3-carboxylate

• ChemBase ID: 181831
• Molecular Formular: C23H29NO5
• Molecular Mass: 399.48006
• Monoisotopic Mass: 399.20457303
• SMILES: c1(c(c(nc2c1C(CC(C2)(C)C)O)C)C(=O)OCC)c1c(ccc(c1)OC)OC
• Canonical SMILES: CCOC(=O)c1c(C)nc2c(c1c1cc(OC)ccc1OC)C(O)CC(C2)(C)C
• InChI: InChI=1S/C23H29NO5/c1-7-29-22(26)19-13(2)24-16-11-23(3,4)12-17(25)21(16)20(19)15-10-14(27-5)8-9-18(15)28-6/h8-10,17,25H,7,11-12H2,1-6H3
• InChIKey: HZGLDYYCHUEJII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(2,5-dimethoxyphenyl)-5-hydroxy-2,7,7-trimethyl-5,6,7,8-tetrahydroquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 4-(2,5-dimethoxyphenyl)-5-hydroxy-2,7,7-trimethyl-6,8-dihydro-5H-quinoline-3-carboxylate

Database IDs

• PubChem SID: 164237741
• PubChem CID: 3762004

CALCULATED PROPERTIES

• Acid pKa: 14.307554
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.220456
• LogD (pH = 7.4): 3.2609937
• Log P: 3.2615366
• Molar Refractivity: 110.9267 cm^3
• Polarizability: 44.303055 Å^3
• Polar Surface Area: 77.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds