[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] pyridine-4-carboxylate

C15H13ClN2O4 — CID 2391050

IUPAC[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] pyridine-4-carboxylate
SMILESCOc1ccc(NC(=O)COC(=O)c2ccncc2)cc1Cl
InChIInChI=1S/C15H13ClN2O4/c1-21-13-3-2-11(8-12(13)16)18-14(19)9-22-15(20)10-4-6-17-7-5-10/h2-8H,9H2,1H3,(H,18,19)
InChIKeyKJDXCGGLNJIVAP-UHFFFAOYSA-N
MW320.73 g/mol
LogP2.54
Rot. Bonds5

About [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] pyridine-4-carboxylate

[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] pyridine-4-carboxylate (PubChem CID 2391050) has the molecular formula C15H13ClN2O4 and a molecular weight of 320.73 g/mol. Its IUPAC name is [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] pyridine-4-carboxylate
PubChem CID2391050
Molecular FormulaC15H13ClN2O4
Molecular Weight320.73 g/mol
Exact Mass320.06
IUPAC Name[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] pyridine-4-carboxylate
SMILESCOc1ccc(NC(=O)COC(=O)c2ccncc2)cc1Cl
InChIInChI=1S/C15H13ClN2O4/c1-21-13-3-2-11(8-12(13)16)18-14(19)9-22-15(20)10-4-6-17-7-5-10/h2-8H,9H2,1H3,(H,18,19)
InChIKeyKJDXCGGLNJIVAP-UHFFFAOYSA-N
XLogP2.54
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.73
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2449668
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-nitrobenzoate
CID 2715200
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 18195479
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] pyridine-4-carboxylate
CID 7626583
[2-(3,4-dichloroanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate
CID 53269931
[2-(3,4-dichloroanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 8702259
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2715766
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 7146864
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] furan-2-carboxylate
CID 2715177
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149322
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 42964549
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] pyridine-4-carboxylate
CID 2347807

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] pyridine-4-carboxylate?
The IUPAC name of [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] pyridine-4-carboxylate (CID 2391050) is [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] pyridine-4-carboxylate.
What is the SMILES notation for [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] pyridine-4-carboxylate?
The canonical SMILES for [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] pyridine-4-carboxylate is COc1ccc(NC(=O)COC(=O)c2ccncc2)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] pyridine-4-carboxylate?
The InChIKey is KJDXCGGLNJIVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O4/c1-21-13-3-2-11(8-12(13)16)18-14(19)9-22-15(20)10-4-6-17-7-5-10/h2-8H,9H2,1H3,(H,18,19).
What are the key properties of [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] pyridine-4-carboxylate?
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] pyridine-4-carboxylate has a molecular weight of 320.73 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] pyridine-4-carboxylate is sourced from PubChem (CID 2391050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).