2,2,4-trimethyl-1-(3,4,5-trimethoxybenzoyl)-1,2,3,4-tetrahydroquinolin-6-ol

• ChemBase ID: 225415
• Molecular Formular: C22H27NO5
• Molecular Mass: 385.45348
• Monoisotopic Mass: 385.18892297
• SMILES: N1(c2c(C(CC1(C)C)C)cc(cc2)O)C(=O)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)N1c2ccc(cc2C(CC1(C)C)C)O
• InChI: InChI=1S/C22H27NO5/c1-13-12-22(2,3)23(17-8-7-15(24)11-16(13)17)21(25)14-9-18(26-4)20(28-6)19(10-14)27-5/h7-11,13,24H,12H2,1-6H3
• InChIKey: FSGVKEADFLITRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,4-trimethyl-1-(3,4,5-trimethoxybenzoyl)-1,2,3,4-tetrahydroquinolin-6-ol
• IUPAC Traditional name: 2,2,4-trimethyl-1-(3,4,5-trimethoxybenzoyl)-3,4-dihydroquinolin-6-ol

Database IDs

• PubChem SID: 164281325
• PubChem CID: 56763617

CALCULATED PROPERTIES

• Acid pKa: 9.304737
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.621178
• LogD (pH = 7.4): 3.6159031
• Log P: 3.6212456
• Molar Refractivity: 107.5941 cm^3
• Polarizability: 41.417866 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds