methyl 5-chloro-2-[[6-(4-chloro-2-methoxycarbonylphenoxy)-5-nitro-2-pyridinyl]oxy]benzoate

C21H14Cl2N2O8 — CID 2741452

IUPACmethyl 5-chloro-2-[[6-(4-chloro-2-methoxycarbonylphenoxy)-5-nitro-2-pyridinyl]oxy]benzoate
SMILESCOC(=O)c1cc(Cl)ccc1Oc1ccc([N+](=O)[O-])c(Oc2ccc(Cl)cc2C(=O)OC)n1
InChIInChI=1S/C21H14Cl2N2O8/c1-30-20(26)13-9-11(22)3-6-16(13)32-18-8-5-15(25(28)29)19(24-18)33-17-7-4-12(23)10-14(17)21(27)31-2/h3-10H,1-2H3
InChIKeyFGYSXWKJHGKMKJ-UHFFFAOYSA-N
MW493.26 g/mol
LogP5.45
Rot. Bonds7

About methyl 5-chloro-2-[[6-(4-chloro-2-methoxycarbonylphenoxy)-5-nitro-2-pyridinyl]oxy]benzoate

methyl 5-chloro-2-[[6-(4-chloro-2-methoxycarbonylphenoxy)-5-nitro-2-pyridinyl]oxy]benzoate (PubChem CID 2741452) has the molecular formula C21H14Cl2N2O8 and a molecular weight of 493.26 g/mol. Its IUPAC name is methyl 5-chloro-2-[[6-(4-chloro-2-methoxycarbonylphenoxy)-5-nitro-2-pyridinyl]oxy]benzoate.

Molecular Properties

Compound Namemethyl 5-chloro-2-[[6-(4-chloro-2-methoxycarbonylphenoxy)-5-nitro-2-pyridinyl]oxy]benzoate
PubChem CID2741452
Molecular FormulaC21H14Cl2N2O8
Molecular Weight493.26 g/mol
Exact Mass492.01
IUPAC Namemethyl 5-chloro-2-[[6-(4-chloro-2-methoxycarbonylphenoxy)-5-nitro-2-pyridinyl]oxy]benzoate
SMILESCOC(=O)c1cc(Cl)ccc1Oc1ccc([N+](=O)[O-])c(Oc2ccc(Cl)cc2C(=O)OC)n1
InChIInChI=1S/C21H14Cl2N2O8/c1-30-20(26)13-9-11(22)3-6-16(13)32-18-8-5-15(25(28)29)19(24-18)33-17-7-4-12(23)10-14(17)21(27)31-2/h3-10H,1-2H3
InChIKeyFGYSXWKJHGKMKJ-UHFFFAOYSA-N
XLogP5.45
TPSA127.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.26
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 5-chloro-2-[(5-nitro-2-pyridinyl)oxy]benzoate
CID 69420575
methyl 5-chloro-2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoate
CID 1214892
methyl 6-(4-chloro-2-nitrophenoxy)pyrazine-2-carboxylate
CID 66457481
methyl 5-chloro-2-(3,5-dinitrobenzoyl)oxybenzoate
CID 28587997
3-chloro-6-(4-chloro-2-nitrophenoxy)pyridine-2-carboxylic acid
CID 29033059
dimethyl 5-[(5-chloro-2-nitrobenzoyl)amino]benzene-1,3-dicarboxylate
CID 1358921
2-chloro-6-(5-chloro-2-nitrophenoxy)pyridine
CID 63587633
methyl 5-chloro-2-(4-fluoro-2-nitroanilino)benzoate
CID 151968543
6-(5-chloro-2-methylphenoxy)-5-nitropyridine-2-carboxylic acid
CID 114403306
N'-acetyl-5-chloro-2-nitrobenzohydrazide
CID 60631017
dimethyl 2-(5-chloro-2-nitrophenyl)-1H-imidazole-4,5-dicarboxylate
CID 123142443
methyl 2-(2,4-dichlorophenoxy)-6-ethoxypyridine-3-carboxylate
CID 69318370

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-[[6-(4-chloro-2-methoxycarbonylphenoxy)-5-nitro-2-pyridinyl]oxy]benzoate?
The IUPAC name of methyl 5-chloro-2-[[6-(4-chloro-2-methoxycarbonylphenoxy)-5-nitro-2-pyridinyl]oxy]benzoate (CID 2741452) is methyl 5-chloro-2-[[6-(4-chloro-2-methoxycarbonylphenoxy)-5-nitro-2-pyridinyl]oxy]benzoate.
What is the SMILES notation for methyl 5-chloro-2-[[6-(4-chloro-2-methoxycarbonylphenoxy)-5-nitro-2-pyridinyl]oxy]benzoate?
The canonical SMILES for methyl 5-chloro-2-[[6-(4-chloro-2-methoxycarbonylphenoxy)-5-nitro-2-pyridinyl]oxy]benzoate is COC(=O)c1cc(Cl)ccc1Oc1ccc([N+](=O)[O-])c(Oc2ccc(Cl)cc2C(=O)OC)n1.
What is the InChIKey of methyl 5-chloro-2-[[6-(4-chloro-2-methoxycarbonylphenoxy)-5-nitro-2-pyridinyl]oxy]benzoate?
The InChIKey is FGYSXWKJHGKMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2N2O8/c1-30-20(26)13-9-11(22)3-6-16(13)32-18-8-5-15(25(28)29)19(24-18)33-17-7-4-12(23)10-14(17)21(27)31-2/h3-10H,1-2H3.
What are the key properties of methyl 5-chloro-2-[[6-(4-chloro-2-methoxycarbonylphenoxy)-5-nitro-2-pyridinyl]oxy]benzoate?
methyl 5-chloro-2-[[6-(4-chloro-2-methoxycarbonylphenoxy)-5-nitro-2-pyridinyl]oxy]benzoate has a molecular weight of 493.26 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-[[6-(4-chloro-2-methoxycarbonylphenoxy)-5-nitro-2-pyridinyl]oxy]benzoate is sourced from PubChem (CID 2741452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).