zinc;bis(4-chlorobenzoate);2-pyridin-2-ylpyridine

C24H16Cl2N2O4Zn — CID 139083164

IUPACzinc;bis(4-chlorobenzoate);2-pyridin-2-ylpyridine
SMILESO=C([O-])c1ccc(Cl)cc1.O=C([O-])c1ccc(Cl)cc1.[Zn+2].c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C10H8N2.2C7H5ClO2.Zn/c1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*8-6-3-1-5(2-4-6)7(9)10;/h1-8H;2*1-4H,(H,9,10);/q;;;+2/p-2
InChIKeyQWYVPFGJTRRFNJ-UHFFFAOYSA-L
MW532.70 g/mol
LogP3.55
Rot. Bonds3

About zinc;bis(4-chlorobenzoate);2-pyridin-2-ylpyridine

zinc;bis(4-chlorobenzoate);2-pyridin-2-ylpyridine (PubChem CID 139083164) has the molecular formula C24H16Cl2N2O4Zn and a molecular weight of 532.70 g/mol. Its IUPAC name is zinc;bis(4-chlorobenzoate);2-pyridin-2-ylpyridine.

Molecular Properties

Compound Namezinc;bis(4-chlorobenzoate);2-pyridin-2-ylpyridine
PubChem CID139083164
Molecular FormulaC24H16Cl2N2O4Zn
Molecular Weight532.70 g/mol
Exact Mass529.98
IUPAC Namezinc;bis(4-chlorobenzoate);2-pyridin-2-ylpyridine
SMILESO=C([O-])c1ccc(Cl)cc1.O=C([O-])c1ccc(Cl)cc1.[Zn+2].c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C10H8N2.2C7H5ClO2.Zn/c1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*8-6-3-1-5(2-4-6)7(9)10;/h1-8H;2*1-4H,(H,9,10);/q;;;+2/p-2
InChIKeyQWYVPFGJTRRFNJ-UHFFFAOYSA-L
XLogP3.55
TPSA106.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.70
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[[(4-Chlorophenyl)-pyridin-4-ylmethylidene]amino] benzoate
CID 770379
[(E)-[phenyl(pyridin-2-yl)methylidene]amino] 3,4-dichlorobenzoate
CID 5442508
(E)-phenyl(pyridin-4-yl)methanone O-(2-chlorobenzoyl)oxime
CID 6307501
2-chloro-3-({[(4-chlorobenzoyl)oxy]imino}methyl)-1-methyl-1H-indole
CID 9634613
N'-{[(4-chlorophenyl)carbonyl]oxy}pyridine-2-carboximidamide
CID 5343193
US10752596, Example 31
CID 138532481
4-[1-[6-(4-Chlorophenyl)-4-methyl-3-pyridinyl]triazol-4-yl]benzoic acid
CID 162651693
3-(4-Chlorobenzoyl)-2-phenylindolizine-7-carboxylate
CID 2036025
4-benzoylpyridine O-(3,4-dichlorobenzoyl)oxime
CID 2293740
2-[[2-(4-chlorophenyl)pyridin-3-yl]methyl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-8-carboxylic acid;2,2,2-trifluoroacetic acid
CID 69321899
4'-(4-Chlorocarboxyphenyl)terpyridine
CID 129773830
bis(mu(2)-2-Chlorobenzoato-O,O,O')-bis(mu(2)-2-chlorobenzoato-O,O')-bis(2-chlorobenzoato-O,O')-bis(2,2'-bipyridyl)di-dysprosium(iii)
CID 139063981

Frequently Asked Questions

What is the IUPAC name of zinc;bis(4-chlorobenzoate);2-pyridin-2-ylpyridine?
The IUPAC name of zinc;bis(4-chlorobenzoate);2-pyridin-2-ylpyridine (CID 139083164) is zinc;bis(4-chlorobenzoate);2-pyridin-2-ylpyridine.
What is the SMILES notation for zinc;bis(4-chlorobenzoate);2-pyridin-2-ylpyridine?
The canonical SMILES for zinc;bis(4-chlorobenzoate);2-pyridin-2-ylpyridine is O=C([O-])c1ccc(Cl)cc1.O=C([O-])c1ccc(Cl)cc1.[Zn+2].c1ccc(-c2ccccn2)nc1.
What is the InChIKey of zinc;bis(4-chlorobenzoate);2-pyridin-2-ylpyridine?
The InChIKey is QWYVPFGJTRRFNJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H8N2.2C7H5ClO2.Zn/c1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*8-6-3-1-5(2-4-6)7(9)10;/h1-8H;2*1-4H,(H,9,10);/q;;;+2/p-2.
What are the key properties of zinc;bis(4-chlorobenzoate);2-pyridin-2-ylpyridine?
zinc;bis(4-chlorobenzoate);2-pyridin-2-ylpyridine has a molecular weight of 532.70 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;bis(4-chlorobenzoate);2-pyridin-2-ylpyridine is sourced from PubChem (CID 139083164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).