3-chloro-2-(2-chloroethoxy)-5-[2-[4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)phenyl]propan-2-yl]benzonitrile

C28H28Cl2N2O3S — CID 166044665

About 3-chloro-2-(2-chloroethoxy)-5-[2-[4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)phenyl]propan-2-yl]benzonitrile

3-chloro-2-(2-chloroethoxy)-5-[2-[4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)phenyl]propan-2-yl]benzonitrile (PubChem CID 166044665) has the molecular formula C28H28Cl2N2O3S and a molecular weight of 543.52 g/mol. Its IUPAC name is 3-chloro-2-(2-chloroethoxy)-5-[2-[4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)phenyl]propan-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-chloro-2-(2-chloroethoxy)-5-[2-[4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)phenyl]propan-2-yl]benzonitrile
• PubChem CID: 166044665
• Molecular Formula: C28H28Cl2N2O3S
• Molecular Weight: 543.52 g/mol
• Exact Mass: 542.12
• IUPAC Name: 3-chloro-2-(2-chloroethoxy)-5-[2-[4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)phenyl]propan-2-yl]benzonitrile
• SMILES: CC(C)(c1ccc(-c2ccc3c(c2)CCN(S(C)(=O)=O)C3)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
• InChI: InChI=1S/C28H28Cl2N2O3S/c1-28(2,25-15-23(17-31)27(26(30)16-25)35-13-11-29)24-8-6-19(7-9-24)20-4-5-22-18-32(36(3,33)34)12-10-21(22)14-20/h4-9,14-16H,10-13,18H2,1-3H3
• InChIKey: PLZLXSAPUFRJKP-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 70.40 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.52
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)phenyl]propan-2-yl]benzonitrile?

The IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)phenyl]propan-2-yl]benzonitrile (CID 166044665) is 3-chloro-2-(2-chloroethoxy)-5-[2-[4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)phenyl]propan-2-yl]benzonitrile.

What is the SMILES notation for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)phenyl]propan-2-yl]benzonitrile?

The canonical SMILES for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)phenyl]propan-2-yl]benzonitrile is CC(C)(c1ccc(-c2ccc3c(c2)CCN(S(C)(=O)=O)C3)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1.

What is the InChIKey of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)phenyl]propan-2-yl]benzonitrile?

The InChIKey is PLZLXSAPUFRJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N2O3S/c1-28(2,25-15-23(17-31)27(26(30)16-25)35-13-11-29)24-8-6-19(7-9-24)20-4-5-22-18-32(36(3,33)34)12-10-21(22)14-20/h4-9,14-16H,10-13,18H2,1-3H3.

What are the key properties of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)phenyl]propan-2-yl]benzonitrile?

3-chloro-2-(2-chloroethoxy)-5-[2-[4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)phenyl]propan-2-yl]benzonitrile has a molecular weight of 543.52 g/mol, XLogP of 6.14, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)phenyl]propan-2-yl]benzonitrile is sourced from PubChem (CID 166044665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).