2-chloro-1-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C26H34ClNO5 — CID 3801092

About 2-chloro-1-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

2-chloro-1-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 3801092) has the molecular formula C26H34ClNO5 and a molecular weight of 476.01 g/mol. Its IUPAC name is 2-chloro-1-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

• Compound Name: 2-chloro-1-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
• PubChem CID: 3801092
• Molecular Formula: C26H34ClNO5
• Molecular Weight: 476.01 g/mol
• Exact Mass: 475.21
• IUPAC Name: 2-chloro-1-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
• SMILES: CCOc1ccc(CC2c3cc(OCC)c(OCC)cc3CCN2C(=O)CCl)cc1OCC
• 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
• XLogP: 5.19
• TPSA: 57.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.01
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

The IUPAC name of 2-chloro-1-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 3801092) is 2-chloro-1-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

What is the SMILES notation for 2-chloro-1-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

The canonical SMILES for 2-chloro-1-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is CCOc1ccc(CC2c3cc(OCC)c(OCC)cc3CCN2C(=O)CCl)cc1OCC.

What is the InChIKey of 2-chloro-1-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

The InChIKey is DMIXIQXPSOLPHG-UHFFFAOYSA-N. The full InChI is 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.

What are the key properties of 2-chloro-1-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

2-chloro-1-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 476.01 g/mol, XLogP of 5.19, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-1-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 3801092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).