[3-cyano-6-(3-methoxyphenyl)-2-pyridinyl] 2,6-dichlorobenzoate

C20H12Cl2N2O3 — CID 2767155

IUPAC[3-cyano-6-(3-methoxyphenyl)-2-pyridinyl] 2,6-dichlorobenzoate
SMILESCOc1cccc(-c2ccc(C#N)c(OC(=O)c3c(Cl)cccc3Cl)n2)c1
InChIInChI=1S/C20H12Cl2N2O3/c1-26-14-5-2-4-12(10-14)17-9-8-13(11-23)19(24-17)27-20(25)18-15(21)6-3-7-16(18)22/h2-10H,1H3
InChIKeyCJNXEPPAURGNDB-UHFFFAOYSA-N
MW399.23 g/mol
LogP5.15
Rot. Bonds4

About [3-cyano-6-(3-methoxyphenyl)-2-pyridinyl] 2,6-dichlorobenzoate

[3-cyano-6-(3-methoxyphenyl)-2-pyridinyl] 2,6-dichlorobenzoate (PubChem CID 2767155) has the molecular formula C20H12Cl2N2O3 and a molecular weight of 399.23 g/mol. Its IUPAC name is [3-cyano-6-(3-methoxyphenyl)-2-pyridinyl] 2,6-dichlorobenzoate.

Molecular Properties

Compound Name[3-cyano-6-(3-methoxyphenyl)-2-pyridinyl] 2,6-dichlorobenzoate
PubChem CID2767155
Molecular FormulaC20H12Cl2N2O3
Molecular Weight399.23 g/mol
Exact Mass398.02
IUPAC Name[3-cyano-6-(3-methoxyphenyl)-2-pyridinyl] 2,6-dichlorobenzoate
SMILESCOc1cccc(-c2ccc(C#N)c(OC(=O)c3c(Cl)cccc3Cl)n2)c1
InChIInChI=1S/C20H12Cl2N2O3/c1-26-14-5-2-4-12(10-14)17-9-8-13(11-23)19(24-17)27-20(25)18-15(21)6-3-7-16(18)22/h2-10H,1H3
InChIKeyCJNXEPPAURGNDB-UHFFFAOYSA-N
XLogP5.15
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.23
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-cyano-6-(3-methoxyphenyl)-2-pyridinyl] 2,6-dichlorobenzoate?
The IUPAC name of [3-cyano-6-(3-methoxyphenyl)-2-pyridinyl] 2,6-dichlorobenzoate (CID 2767155) is [3-cyano-6-(3-methoxyphenyl)-2-pyridinyl] 2,6-dichlorobenzoate.
What is the SMILES notation for [3-cyano-6-(3-methoxyphenyl)-2-pyridinyl] 2,6-dichlorobenzoate?
The canonical SMILES for [3-cyano-6-(3-methoxyphenyl)-2-pyridinyl] 2,6-dichlorobenzoate is COc1cccc(-c2ccc(C#N)c(OC(=O)c3c(Cl)cccc3Cl)n2)c1.
What is the InChIKey of [3-cyano-6-(3-methoxyphenyl)-2-pyridinyl] 2,6-dichlorobenzoate?
The InChIKey is CJNXEPPAURGNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2N2O3/c1-26-14-5-2-4-12(10-14)17-9-8-13(11-23)19(24-17)27-20(25)18-15(21)6-3-7-16(18)22/h2-10H,1H3.
What are the key properties of [3-cyano-6-(3-methoxyphenyl)-2-pyridinyl] 2,6-dichlorobenzoate?
[3-cyano-6-(3-methoxyphenyl)-2-pyridinyl] 2,6-dichlorobenzoate has a molecular weight of 399.23 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-6-(3-methoxyphenyl)-2-pyridinyl] 2,6-dichlorobenzoate is sourced from PubChem (CID 2767155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).