[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 2-chloropyridine-3-carboxylate

C15H10ClF2NO4 — CID 2099331

IUPAC[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1cccnc1Cl)c1ccc(OC(F)F)cc1
InChIInChI=1S/C15H10ClF2NO4/c16-13-11(2-1-7-19-13)14(21)22-8-12(20)9-3-5-10(6-4-9)23-15(17)18/h1-7,15H,8H2
InChIKeyMXQRUEWUJSNFCX-UHFFFAOYSA-N
MW341.70 g/mol
LogP3.38
Rot. Bonds6

About [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 2-chloropyridine-3-carboxylate

[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 2-chloropyridine-3-carboxylate (PubChem CID 2099331) has the molecular formula C15H10ClF2NO4 and a molecular weight of 341.70 g/mol. Its IUPAC name is [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 2-chloropyridine-3-carboxylate
PubChem CID2099331
Molecular FormulaC15H10ClF2NO4
Molecular Weight341.70 g/mol
Exact Mass341.03
IUPAC Name[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1cccnc1Cl)c1ccc(OC(F)F)cc1
InChIInChI=1S/C15H10ClF2NO4/c16-13-11(2-1-7-19-13)14(21)22-8-12(20)9-3-5-10(6-4-9)23-15(17)18/h1-7,15H,8H2
InChIKeyMXQRUEWUJSNFCX-UHFFFAOYSA-N
XLogP3.38
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.70
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

Etofibrate
CID 65777
Ronifibrate
CID 68671
4-(4'-Chlorobenzyloxy)benzyl nicotinate
CID 124998
3-Ethoxycarbonyl-1-[2-(4-methoxy-phenyl)-2-oxo-ethyl]-pyridinium
CID 10959850
[2-(4-Methoxyphenyl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2358127
2-Chloro-3-pyridinecarboxylic acid [2-(4-fluorophenyl)-2-oxoethyl] ester
CID 2358682
(4-Fluorophenyl)methyl 2-chloropyridine-3-carboxylate
CID 2392805
{[2-(Difluoromethoxy)phenyl]carbamoyl}methyl 6-chloropyridine-3-carboxylate
CID 2395390
2-(2,5-Dimethoxyphenyl)-2-oxoethyl 2-chloropyridine-3-carboxylate
CID 2411025
[2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2435626
4-(Cyanomethyl)phenyl 2-chloronicotinate
CID 2774650
[2-(2-Methoxyphenyl)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 8017419

Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The IUPAC name of [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 2-chloropyridine-3-carboxylate (CID 2099331) is [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 2-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The canonical SMILES for [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 2-chloropyridine-3-carboxylate is O=C(COC(=O)c1cccnc1Cl)c1ccc(OC(F)F)cc1.
What is the InChIKey of [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The InChIKey is MXQRUEWUJSNFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF2NO4/c16-13-11(2-1-7-19-13)14(21)22-8-12(20)9-3-5-10(6-4-9)23-15(17)18/h1-7,15H,8H2.
What are the key properties of [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 2-chloropyridine-3-carboxylate has a molecular weight of 341.70 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 2099331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).