3-chloro-2-(2-chloroethoxy)-5-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)benzonitrile

C20H19Cl2NO2 — CID 166044574

IUPAC3-chloro-2-(2-chloroethoxy)-5-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)benzonitrile
SMILESCOc1ccc2c(c1)CCCC2c1cc(Cl)c(OCCCl)c(C#N)c1
InChIInChI=1S/C20H19Cl2NO2/c1-24-16-5-6-18-13(10-16)3-2-4-17(18)14-9-15(12-23)20(19(22)11-14)25-8-7-21/h5-6,9-11,17H,2-4,7-8H2,1H3
InChIKeyPRCFUTDBLUAJEK-UHFFFAOYSA-N
MW376.28 g/mol
LogP5.31
Rot. Bonds5

About 3-chloro-2-(2-chloroethoxy)-5-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)benzonitrile

3-chloro-2-(2-chloroethoxy)-5-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)benzonitrile (PubChem CID 166044574) has the molecular formula C20H19Cl2NO2 and a molecular weight of 376.28 g/mol. Its IUPAC name is 3-chloro-2-(2-chloroethoxy)-5-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)benzonitrile.

Molecular Properties

Compound Name3-chloro-2-(2-chloroethoxy)-5-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)benzonitrile
PubChem CID166044574
Molecular FormulaC20H19Cl2NO2
Molecular Weight376.28 g/mol
Exact Mass375.08
IUPAC Name3-chloro-2-(2-chloroethoxy)-5-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)benzonitrile
SMILESCOc1ccc2c(c1)CCCC2c1cc(Cl)c(OCCCl)c(C#N)c1
InChIInChI=1S/C20H19Cl2NO2/c1-24-16-5-6-18-13(10-16)3-2-4-17(18)14-9-15(12-23)20(19(22)11-14)25-8-7-21/h5-6,9-11,17H,2-4,7-8H2,1H3
InChIKeyPRCFUTDBLUAJEK-UHFFFAOYSA-N
XLogP5.31
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.28
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)benzonitrile?
The IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)benzonitrile (CID 166044574) is 3-chloro-2-(2-chloroethoxy)-5-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)benzonitrile.
What is the SMILES notation for 3-chloro-2-(2-chloroethoxy)-5-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)benzonitrile?
The canonical SMILES for 3-chloro-2-(2-chloroethoxy)-5-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)benzonitrile is COc1ccc2c(c1)CCCC2c1cc(Cl)c(OCCCl)c(C#N)c1.
What is the InChIKey of 3-chloro-2-(2-chloroethoxy)-5-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)benzonitrile?
The InChIKey is PRCFUTDBLUAJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2NO2/c1-24-16-5-6-18-13(10-16)3-2-4-17(18)14-9-15(12-23)20(19(22)11-14)25-8-7-21/h5-6,9-11,17H,2-4,7-8H2,1H3.
What are the key properties of 3-chloro-2-(2-chloroethoxy)-5-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)benzonitrile?
3-chloro-2-(2-chloroethoxy)-5-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)benzonitrile has a molecular weight of 376.28 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(2-chloroethoxy)-5-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)benzonitrile is sourced from PubChem (CID 166044574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).