[[6-(4-chlorophenoxy)-2-pyridinyl]-cyanomethyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

C21H17Cl3N2O3 — CID 12762885

IUPAC[[6-(4-chlorophenoxy)-2-pyridinyl]-cyanomethyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1cccc(Oc2ccc(Cl)cc2)n1
InChIInChI=1S/C21H17Cl3N2O3/c1-21(2)14(10-17(23)24)19(21)20(27)29-16(11-25)15-4-3-5-18(26-15)28-13-8-6-12(22)7-9-13/h3-10,14,16,19H,1-2H3
InChIKeyTWNWQXBVVGQMQY-UHFFFAOYSA-N
MW451.74 g/mol
LogP6.23
Rot. Bonds6

About [[6-(4-chlorophenoxy)-2-pyridinyl]-cyanomethyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

[[6-(4-chlorophenoxy)-2-pyridinyl]-cyanomethyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 12762885) has the molecular formula C21H17Cl3N2O3 and a molecular weight of 451.74 g/mol. Its IUPAC name is [[6-(4-chlorophenoxy)-2-pyridinyl]-cyanomethyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[[6-(4-chlorophenoxy)-2-pyridinyl]-cyanomethyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID12762885
Molecular FormulaC21H17Cl3N2O3
Molecular Weight451.74 g/mol
Exact Mass450.03
IUPAC Name[[6-(4-chlorophenoxy)-2-pyridinyl]-cyanomethyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1cccc(Oc2ccc(Cl)cc2)n1
InChIInChI=1S/C21H17Cl3N2O3/c1-21(2)14(10-17(23)24)19(21)20(27)29-16(11-25)15-4-3-5-18(26-15)28-13-8-6-12(22)7-9-13/h3-10,14,16,19H,1-2H3
InChIKeyTWNWQXBVVGQMQY-UHFFFAOYSA-N
XLogP6.23
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.74
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [[6-(4-chlorophenoxy)-2-pyridinyl]-cyanomethyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of [[6-(4-chlorophenoxy)-2-pyridinyl]-cyanomethyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 12762885) is [[6-(4-chlorophenoxy)-2-pyridinyl]-cyanomethyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for [[6-(4-chlorophenoxy)-2-pyridinyl]-cyanomethyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for [[6-(4-chlorophenoxy)-2-pyridinyl]-cyanomethyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1cccc(Oc2ccc(Cl)cc2)n1.
What is the InChIKey of [[6-(4-chlorophenoxy)-2-pyridinyl]-cyanomethyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is TWNWQXBVVGQMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl3N2O3/c1-21(2)14(10-17(23)24)19(21)20(27)29-16(11-25)15-4-3-5-18(26-15)28-13-8-6-12(22)7-9-13/h3-10,14,16,19H,1-2H3.
What are the key properties of [[6-(4-chlorophenoxy)-2-pyridinyl]-cyanomethyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
[[6-(4-chlorophenoxy)-2-pyridinyl]-cyanomethyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 451.74 g/mol, XLogP of 6.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[6-(4-chlorophenoxy)-2-pyridinyl]-cyanomethyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 12762885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).