zinc;bis(4-fluorobenzoate);bis(pyridine-4-carboxamide);hydrate

C26H22F2N4O7Zn — CID 139074401

IUPACzinc;bis(4-fluorobenzoate);bis(pyridine-4-carboxamide);hydrate
SMILESNC(=O)c1ccncc1.NC(=O)c1ccncc1.O.O=C([O-])c1ccc(F)cc1.O=C([O-])c1ccc(F)cc1.[Zn+2]
InChIInChI=1S/2C7H5FO2.2C6H6N2O.H2O.Zn/c2*8-6-3-1-5(2-4-6)7(9)10;2*7-6(9)5-1-3-8-4-2-5;;/h2*1-4H,(H,9,10);2*1-4H,(H2,7,9);1H2;/q;;;;;+2/p-2
InChIKeyBJABOAXPYBXPNY-UHFFFAOYSA-L
MW605.87 g/mol
LogP-0.09
Rot. Bonds4

About zinc;bis(4-fluorobenzoate);bis(pyridine-4-carboxamide);hydrate

zinc;bis(4-fluorobenzoate);bis(pyridine-4-carboxamide);hydrate (PubChem CID 139074401) has the molecular formula C26H22F2N4O7Zn and a molecular weight of 605.87 g/mol. Its IUPAC name is zinc;bis(4-fluorobenzoate);bis(pyridine-4-carboxamide);hydrate.

Molecular Properties

Compound Namezinc;bis(4-fluorobenzoate);bis(pyridine-4-carboxamide);hydrate
PubChem CID139074401
Molecular FormulaC26H22F2N4O7Zn
Molecular Weight605.87 g/mol
Exact Mass604.07
IUPAC Namezinc;bis(4-fluorobenzoate);bis(pyridine-4-carboxamide);hydrate
SMILESNC(=O)c1ccncc1.NC(=O)c1ccncc1.O.O=C([O-])c1ccc(F)cc1.O=C([O-])c1ccc(F)cc1.[Zn+2]
InChIInChI=1S/2C7H5FO2.2C6H6N2O.H2O.Zn/c2*8-6-3-1-5(2-4-6)7(9)10;2*7-6(9)5-1-3-8-4-2-5;;/h2*1-4H,(H,9,10);2*1-4H,(H2,7,9);1H2;/q;;;;;+2/p-2
InChIKeyBJABOAXPYBXPNY-UHFFFAOYSA-L
XLogP-0.09
TPSA223.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.87
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3,5-Di(Pyridin-4-Yl)benzoic Acid
CID 46316420
(Z)-[Phenyl(pyridin-4-YL)methylidene]amino 3-fluorobenzoate
CID 9622301
(E)-[Phenyl(pyridin-4-YL)methylidene]amino 2-fluorobenzoate
CID 5400989
(Z)-phenyl(pyridin-4-yl)methanone O-(4-fluorobenzoyl)oxime
CID 9673032
N'-{[(4-fluorophenyl)carbonyl]oxy}pyridine-4-carboximidamide
CID 5344811
N'-[(2-fluorobenzoyl)oxy]-3-pyridinecarboximidamide
CID 5344871
N'-{[(3-fluorophenyl)carbonyl]oxy}pyridine-3-carboximidamide
CID 5344895
N'-{[(4-fluorophenyl)carbonyl]oxy}pyridine-3-carboximidamide
CID 5344908
N'-{[(3-fluorophenyl)carbonyl]oxy}pyridine-4-carboximidamide
CID 7377496
N'-{[(2-fluorophenyl)carbonyl]oxy}pyridine-4-carboximidamide
CID 7377572
4-[(E)-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]benzoic acid
CID 155532268
[(Z)-[(E)-3-phenyl-1-pyridin-4-ylprop-2-enylidene]amino] 2,3,4,5,6-pentafluorobenzoate
CID 135074363

Frequently Asked Questions

What is the IUPAC name of zinc;bis(4-fluorobenzoate);bis(pyridine-4-carboxamide);hydrate?
The IUPAC name of zinc;bis(4-fluorobenzoate);bis(pyridine-4-carboxamide);hydrate (CID 139074401) is zinc;bis(4-fluorobenzoate);bis(pyridine-4-carboxamide);hydrate.
What is the SMILES notation for zinc;bis(4-fluorobenzoate);bis(pyridine-4-carboxamide);hydrate?
The canonical SMILES for zinc;bis(4-fluorobenzoate);bis(pyridine-4-carboxamide);hydrate is NC(=O)c1ccncc1.NC(=O)c1ccncc1.O.O=C([O-])c1ccc(F)cc1.O=C([O-])c1ccc(F)cc1.[Zn+2].
What is the InChIKey of zinc;bis(4-fluorobenzoate);bis(pyridine-4-carboxamide);hydrate?
The InChIKey is BJABOAXPYBXPNY-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H5FO2.2C6H6N2O.H2O.Zn/c2*8-6-3-1-5(2-4-6)7(9)10;2*7-6(9)5-1-3-8-4-2-5;;/h2*1-4H,(H,9,10);2*1-4H,(H2,7,9);1H2;/q;;;;;+2/p-2.
What are the key properties of zinc;bis(4-fluorobenzoate);bis(pyridine-4-carboxamide);hydrate?
zinc;bis(4-fluorobenzoate);bis(pyridine-4-carboxamide);hydrate has a molecular weight of 605.87 g/mol, XLogP of -0.09, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;bis(4-fluorobenzoate);bis(pyridine-4-carboxamide);hydrate is sourced from PubChem (CID 139074401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).