[2-(3,4-dichlorophenyl)-2-oxoethyl] pyridine-4-carboxylate

C14H9Cl2NO3 — CID 902793

IUPAC[2-(3,4-dichlorophenyl)-2-oxoethyl] pyridine-4-carboxylate
SMILESO=C(COC(=O)c1ccncc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H9Cl2NO3/c15-11-2-1-10(7-12(11)16)13(18)8-20-14(19)9-3-5-17-6-4-9/h1-7H,8H2
InChIKeyPTCJEQBJDABWCV-UHFFFAOYSA-N
MW310.14 g/mol
LogP3.43
Rot. Bonds4

About [2-(3,4-dichlorophenyl)-2-oxoethyl] pyridine-4-carboxylate

[2-(3,4-dichlorophenyl)-2-oxoethyl] pyridine-4-carboxylate (PubChem CID 902793) has the molecular formula C14H9Cl2NO3 and a molecular weight of 310.14 g/mol. Its IUPAC name is [2-(3,4-dichlorophenyl)-2-oxoethyl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dichlorophenyl)-2-oxoethyl] pyridine-4-carboxylate
PubChem CID902793
Molecular FormulaC14H9Cl2NO3
Molecular Weight310.14 g/mol
Exact Mass309.00
IUPAC Name[2-(3,4-dichlorophenyl)-2-oxoethyl] pyridine-4-carboxylate
SMILESO=C(COC(=O)c1ccncc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H9Cl2NO3/c15-11-2-1-10(7-12(11)16)13(18)8-20-14(19)9-3-5-17-6-4-9/h1-7H,8H2
InChIKeyPTCJEQBJDABWCV-UHFFFAOYSA-N
XLogP3.43
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.14
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Nicotinic acid, (4-chlorophenyl)methyl ester
CID 533049
Benzoylmethyl pyridine-4-carboxylate
CID 2346313
2-Chloro-3-pyridinecarboxylic acid [2-(4-fluorophenyl)-2-oxoethyl] ester
CID 2358682
1-(4-Methylphenyl)-1-oxopropan-2-YL 6-chloropyridine-3-carboxylate
CID 24686842
2-(3,4-Dichlorophenyl)isonicotinic acid
CID 23445120
Isonicotinic acid 2,4-dichloro-benzyl ester
CID 1094797
[2-(2,4-Dichlorophenyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2431535
2-Oxo-2-phenylethyl 2-chloropyridine-3-carboxylate
CID 2459480
2-Chloro-3-pyridinecarboxylic acid [2-(4-ethylphenyl)-2-oxoethyl] ester
CID 2459972
[(E)-[phenyl(pyridin-2-yl)methylidene]amino] 3,4-dichlorobenzoate
CID 5442508
[2-(2,4-Dichlorophenyl)-2-oxoethyl] pyridine-2-carboxylate
CID 2352555
[2-(4-Fluorophenyl)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 2352676

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dichlorophenyl)-2-oxoethyl] pyridine-4-carboxylate?
The IUPAC name of [2-(3,4-dichlorophenyl)-2-oxoethyl] pyridine-4-carboxylate (CID 902793) is [2-(3,4-dichlorophenyl)-2-oxoethyl] pyridine-4-carboxylate.
What is the SMILES notation for [2-(3,4-dichlorophenyl)-2-oxoethyl] pyridine-4-carboxylate?
The canonical SMILES for [2-(3,4-dichlorophenyl)-2-oxoethyl] pyridine-4-carboxylate is O=C(COC(=O)c1ccncc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [2-(3,4-dichlorophenyl)-2-oxoethyl] pyridine-4-carboxylate?
The InChIKey is PTCJEQBJDABWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2NO3/c15-11-2-1-10(7-12(11)16)13(18)8-20-14(19)9-3-5-17-6-4-9/h1-7H,8H2.
What are the key properties of [2-(3,4-dichlorophenyl)-2-oxoethyl] pyridine-4-carboxylate?
[2-(3,4-dichlorophenyl)-2-oxoethyl] pyridine-4-carboxylate has a molecular weight of 310.14 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dichlorophenyl)-2-oxoethyl] pyridine-4-carboxylate is sourced from PubChem (CID 902793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).