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

C15H12ClNO4 — CID 7626583

IUPAC[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] pyridine-4-carboxylate
SMILESCOc1ccc(C(=O)COC(=O)c2ccncc2)cc1Cl
InChIInChI=1S/C15H12ClNO4/c1-20-14-3-2-11(8-12(14)16)13(18)9-21-15(19)10-4-6-17-7-5-10/h2-8H,9H2,1H3
InChIKeyNJLWGTQAVXVDIO-UHFFFAOYSA-N
MW305.72 g/mol
LogP2.78
Rot. Bonds5

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

[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] pyridine-4-carboxylate (PubChem CID 7626583) has the molecular formula C15H12ClNO4 and a molecular weight of 305.72 g/mol. Its IUPAC name is [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] pyridine-4-carboxylate
PubChem CID7626583
Molecular FormulaC15H12ClNO4
Molecular Weight305.72 g/mol
Exact Mass305.05
IUPAC Name[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] pyridine-4-carboxylate
SMILESCOc1ccc(C(=O)COC(=O)c2ccncc2)cc1Cl
InChIInChI=1S/C15H12ClNO4/c1-20-14-3-2-11(8-12(14)16)13(18)9-21-15(19)10-4-6-17-7-5-10/h2-8H,9H2,1H3
InChIKeyNJLWGTQAVXVDIO-UHFFFAOYSA-N
XLogP2.78
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.72
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-O-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7488857
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8544059
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 2391050
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 2-methoxybenzoate
CID 7626940
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7486965
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 5-sulfamoylthiophene-3-carboxylate
CID 24531102
2-amino-1-(3-chloro-4-methoxyphenyl)ethanone
CID 79002249
[2-(3,4-dichlorophenyl)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2336407
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 42983016
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-methoxybenzoate
CID 2510229
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8529481
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 7488544

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] pyridine-4-carboxylate?
The IUPAC name of [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] pyridine-4-carboxylate (CID 7626583) is [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] pyridine-4-carboxylate.
What is the SMILES notation for [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] pyridine-4-carboxylate?
The canonical SMILES for [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] pyridine-4-carboxylate is COc1ccc(C(=O)COC(=O)c2ccncc2)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] pyridine-4-carboxylate?
The InChIKey is NJLWGTQAVXVDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO4/c1-20-14-3-2-11(8-12(14)16)13(18)9-21-15(19)10-4-6-17-7-5-10/h2-8H,9H2,1H3.
What are the key properties of [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] pyridine-4-carboxylate?
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] pyridine-4-carboxylate has a molecular weight of 305.72 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] pyridine-4-carboxylate is sourced from PubChem (CID 7626583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).