[2-(4-methoxyphenyl)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate

C15H9Cl4NO4 — CID 7277838

IUPAC[2-(4-methoxyphenyl)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate
SMILESCOc1ccc(C(=O)COC(=O)c2nc(Cl)c(Cl)c(Cl)c2Cl)cc1
InChIInChI=1S/C15H9Cl4NO4/c1-23-8-4-2-7(3-5-8)9(21)6-24-15(22)13-11(17)10(16)12(18)14(19)20-13/h2-5H,6H2,1H3
InChIKeyFWTGJTBCNVMYEE-UHFFFAOYSA-N
MW409.05 g/mol
LogP4.74
Rot. Bonds5

About [2-(4-methoxyphenyl)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate

[2-(4-methoxyphenyl)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate (PubChem CID 7277838) has the molecular formula C15H9Cl4NO4 and a molecular weight of 409.05 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate
PubChem CID7277838
Molecular FormulaC15H9Cl4NO4
Molecular Weight409.05 g/mol
Exact Mass406.93
IUPAC Name[2-(4-methoxyphenyl)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate
SMILESCOc1ccc(C(=O)COC(=O)c2nc(Cl)c(Cl)c(Cl)c2Cl)cc1
InChIInChI=1S/C15H9Cl4NO4/c1-23-8-4-2-7(3-5-8)9(21)6-24-15(22)13-11(17)10(16)12(18)14(19)20-13/h2-5H,6H2,1H3
InChIKeyFWTGJTBCNVMYEE-UHFFFAOYSA-N
XLogP4.74
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.05
LogP ≤ 54.74
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

[2-(4-ethylphenyl)-2-oxoethyl] 4-methoxybenzoate
CID 902766
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-methoxybenzoate
CID 2510229
[2-(4-methoxyphenyl)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2346667
[2-(4-methoxyphenyl)-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 7133621
[2-(4-methylphenyl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 2339712
[2-(4-methoxyphenyl)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991637
[2-(4-chlorophenyl)-2-oxoethyl] 4-(4-methoxyphenyl)-4-oxobutanoate
CID 2287702
[2-(4-methoxyphenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7834012
[2-(4-methoxyphenyl)-2-oxoethyl] 2-hydroxypropanoate
CID 70980265
[2-(4-methoxyphenyl)-2-oxoethyl] quinoline-2-carboxylate
CID 805957
[2-(4-methoxyphenyl)-2-oxoethyl] anthracene-9-carboxylate
CID 7786608
[2-(4-methoxyphenyl)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 7376931

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate?
The IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate (CID 7277838) is [2-(4-methoxyphenyl)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate.
What is the SMILES notation for [2-(4-methoxyphenyl)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate?
The canonical SMILES for [2-(4-methoxyphenyl)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate is COc1ccc(C(=O)COC(=O)c2nc(Cl)c(Cl)c(Cl)c2Cl)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate?
The InChIKey is FWTGJTBCNVMYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl4NO4/c1-23-8-4-2-7(3-5-8)9(21)6-24-15(22)13-11(17)10(16)12(18)14(19)20-13/h2-5H,6H2,1H3.
What are the key properties of [2-(4-methoxyphenyl)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate?
[2-(4-methoxyphenyl)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate has a molecular weight of 409.05 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate is sourced from PubChem (CID 7277838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).