3-chloro-2-(2-chloroethoxy)-5-(1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl)benzonitrile

C20H19Cl2NO3 — CID 166044802

IUPAC3-chloro-2-(2-chloroethoxy)-5-(1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl)benzonitrile
SMILESCOc1ccc2c(c1)CCCC2(O)c1cc(Cl)c(OCCCl)c(C#N)c1
InChIInChI=1S/C20H19Cl2NO3/c1-25-16-4-5-17-13(10-16)3-2-6-20(17,24)15-9-14(12-23)19(18(22)11-15)26-8-7-21/h4-5,9-11,24H,2-3,6-8H2,1H3
InChIKeyQDHPAPVBOFEJMC-UHFFFAOYSA-N
MW392.28 g/mol
LogP4.41
Rot. Bonds5

About 3-chloro-2-(2-chloroethoxy)-5-(1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl)benzonitrile

3-chloro-2-(2-chloroethoxy)-5-(1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl)benzonitrile (PubChem CID 166044802) has the molecular formula C20H19Cl2NO3 and a molecular weight of 392.28 g/mol. Its IUPAC name is 3-chloro-2-(2-chloroethoxy)-5-(1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl)benzonitrile.

Molecular Properties

Compound Name3-chloro-2-(2-chloroethoxy)-5-(1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl)benzonitrile
PubChem CID166044802
Molecular FormulaC20H19Cl2NO3
Molecular Weight392.28 g/mol
Exact Mass391.07
IUPAC Name3-chloro-2-(2-chloroethoxy)-5-(1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl)benzonitrile
SMILESCOc1ccc2c(c1)CCCC2(O)c1cc(Cl)c(OCCCl)c(C#N)c1
InChIInChI=1S/C20H19Cl2NO3/c1-25-16-4-5-17-13(10-16)3-2-6-20(17,24)15-9-14(12-23)19(18(22)11-15)26-8-7-21/h4-5,9-11,24H,2-3,6-8H2,1H3
InChIKeyQDHPAPVBOFEJMC-UHFFFAOYSA-N
XLogP4.41
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.28
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl)benzonitrile?
The IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-(1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl)benzonitrile (CID 166044802) is 3-chloro-2-(2-chloroethoxy)-5-(1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl)benzonitrile.
What is the SMILES notation for 3-chloro-2-(2-chloroethoxy)-5-(1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl)benzonitrile?
The canonical SMILES for 3-chloro-2-(2-chloroethoxy)-5-(1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl)benzonitrile is COc1ccc2c(c1)CCCC2(O)c1cc(Cl)c(OCCCl)c(C#N)c1.
What is the InChIKey of 3-chloro-2-(2-chloroethoxy)-5-(1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl)benzonitrile?
The InChIKey is QDHPAPVBOFEJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2NO3/c1-25-16-4-5-17-13(10-16)3-2-6-20(17,24)15-9-14(12-23)19(18(22)11-15)26-8-7-21/h4-5,9-11,24H,2-3,6-8H2,1H3.
What are the key properties of 3-chloro-2-(2-chloroethoxy)-5-(1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl)benzonitrile?
3-chloro-2-(2-chloroethoxy)-5-(1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl)benzonitrile has a molecular weight of 392.28 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(2-chloroethoxy)-5-(1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl)benzonitrile is sourced from PubChem (CID 166044802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).