[3-cyano-6-(3-methoxyphenyl)-2-pyridinyl] 4-chlorobenzoate

C20H13ClN2O3 — CID 2767159

IUPAC[3-cyano-6-(3-methoxyphenyl)-2-pyridinyl] 4-chlorobenzoate
SMILESCOc1cccc(-c2ccc(C#N)c(OC(=O)c3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C20H13ClN2O3/c1-25-17-4-2-3-14(11-17)18-10-7-15(12-22)19(23-18)26-20(24)13-5-8-16(21)9-6-13/h2-11H,1H3
InChIKeyXDFHBSRFYYCUAV-UHFFFAOYSA-N
MW364.79 g/mol
LogP4.50
Rot. Bonds4

About [3-cyano-6-(3-methoxyphenyl)-2-pyridinyl] 4-chlorobenzoate

[3-cyano-6-(3-methoxyphenyl)-2-pyridinyl] 4-chlorobenzoate (PubChem CID 2767159) has the molecular formula C20H13ClN2O3 and a molecular weight of 364.79 g/mol. Its IUPAC name is [3-cyano-6-(3-methoxyphenyl)-2-pyridinyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[3-cyano-6-(3-methoxyphenyl)-2-pyridinyl] 4-chlorobenzoate
PubChem CID2767159
Molecular FormulaC20H13ClN2O3
Molecular Weight364.79 g/mol
Exact Mass364.06
IUPAC Name[3-cyano-6-(3-methoxyphenyl)-2-pyridinyl] 4-chlorobenzoate
SMILESCOc1cccc(-c2ccc(C#N)c(OC(=O)c3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C20H13ClN2O3/c1-25-17-4-2-3-14(11-17)18-10-7-15(12-22)19(23-18)26-20(24)13-5-8-16(21)9-6-13/h2-11H,1H3
InChIKeyXDFHBSRFYYCUAV-UHFFFAOYSA-N
XLogP4.50
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.79
LogP ≤ 54.50
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] 4-chlorobenzoate?
The IUPAC name of [3-cyano-6-(3-methoxyphenyl)-2-pyridinyl] 4-chlorobenzoate (CID 2767159) is [3-cyano-6-(3-methoxyphenyl)-2-pyridinyl] 4-chlorobenzoate.
What is the SMILES notation for [3-cyano-6-(3-methoxyphenyl)-2-pyridinyl] 4-chlorobenzoate?
The canonical SMILES for [3-cyano-6-(3-methoxyphenyl)-2-pyridinyl] 4-chlorobenzoate is COc1cccc(-c2ccc(C#N)c(OC(=O)c3ccc(Cl)cc3)n2)c1.
What is the InChIKey of [3-cyano-6-(3-methoxyphenyl)-2-pyridinyl] 4-chlorobenzoate?
The InChIKey is XDFHBSRFYYCUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN2O3/c1-25-17-4-2-3-14(11-17)18-10-7-15(12-22)19(23-18)26-20(24)13-5-8-16(21)9-6-13/h2-11H,1H3.
What are the key properties of [3-cyano-6-(3-methoxyphenyl)-2-pyridinyl] 4-chlorobenzoate?
[3-cyano-6-(3-methoxyphenyl)-2-pyridinyl] 4-chlorobenzoate has a molecular weight of 364.79 g/mol, XLogP of 4.50, 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] 4-chlorobenzoate is sourced from PubChem (CID 2767159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).