2-chloro-1-{1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl}ethan-1-one

• ChemBase ID: 232035
• Molecular Formular: C26H34ClNO5
• Molecular Mass: 476.00486
• Monoisotopic Mass: 475.21255087
• SMILES: N1(C(c2c(cc(c(c2)OCC)OCC)CC1)Cc1cc(c(cc1)OCC)OCC)C(=O)CCl
• Canonical SMILES: CCOc1cc(ccc1OCC)CC1N(CCc2c1cc(OCC)c(c2)OCC)C(=O)CCl
• InChI: InChI=1S/C26H34ClNO5/c1-5-30-22-10-9-18(14-23(22)31-6-2)13-21-20-16-25(33-8-4)24(32-7-3)15-19(20)11-12-28(21)26(29)17-27/h9-10,14-16,21H,5-8,11-13,17H2,1-4H3
• InChIKey: DMIXIQXPSOLPHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-{1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl}ethan-1-one
• IUPAC Traditional name: 2-chloro-1-{1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl}ethanone
• Synonyms: 2-Chloro-1-[1-(3,4-diethoxy-benzyl)-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-ethanone

Database IDs

• MDL Number: MFCD04621450
• PubChem SID: 164287945
• PubChem CID: 3801092

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.5882173
• LogD (pH = 7.4): 4.5882173
• Log P: 4.5882173
• Molar Refractivity: 130.8197 cm^3
• Polarizability: 50.714294 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.623

Product Information

• Purity: 95%