[3-(dichloromethyl)phenyl]-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C27H27Cl2NO5 — CID 71746037

About [3-(dichloromethyl)phenyl]-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

[3-(dichloromethyl)phenyl]-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 71746037) has the molecular formula C27H27Cl2NO5 and a molecular weight of 516.42 g/mol. Its IUPAC name is [3-(dichloromethyl)phenyl]-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

• Compound Name: [3-(dichloromethyl)phenyl]-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• PubChem CID: 71746037
• Molecular Formula: C27H27Cl2NO5
• Molecular Weight: 516.42 g/mol
• Exact Mass: 515.13
• IUPAC Name: [3-(dichloromethyl)phenyl]-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• SMILES: COc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2cccc(C(Cl)Cl)c2)cc1
• InChI: InChI=1S/C27H27Cl2NO5/c1-32-20-7-9-21(10-8-20)35-16-23-22-15-25(34-3)24(33-2)14-17(22)11-12-30(23)27(31)19-6-4-5-18(13-19)26(28)29/h4-10,13-15,23,26H,11-12,16H2,1-3H3
• InChIKey: ZGCCZHRBZWGSJI-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 57.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.42
LogP ≤ 5	6.01
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 [3-(dichloromethyl)phenyl]-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The IUPAC name of [3-(dichloromethyl)phenyl]-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 71746037) is [3-(dichloromethyl)phenyl]-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

What is the SMILES notation for [3-(dichloromethyl)phenyl]-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The canonical SMILES for [3-(dichloromethyl)phenyl]-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is COc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2cccc(C(Cl)Cl)c2)cc1.

What is the InChIKey of [3-(dichloromethyl)phenyl]-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The InChIKey is ZGCCZHRBZWGSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2NO5/c1-32-20-7-9-21(10-8-20)35-16-23-22-15-25(34-3)24(33-2)14-17(22)11-12-30(23)27(31)19-6-4-5-18(13-19)26(28)29/h4-10,13-15,23,26H,11-12,16H2,1-3H3.

What are the key properties of [3-(dichloromethyl)phenyl]-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

[3-(dichloromethyl)phenyl]-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 516.42 g/mol, XLogP of 6.01, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(dichloromethyl)phenyl]-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 71746037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).