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

C26H22N2O4Zn — CID 139074601

IUPACzinc;bis(4-methylbenzoate);2-pyridin-2-ylpyridine
SMILESCc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.[Zn+2].c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C10H8N2.2C8H8O2.Zn/c1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*1-6-2-4-7(5-3-6)8(9)10;/h1-8H;2*2-5H,1H3,(H,9,10);/q;;;+2/p-2
InChIKeyUENHHKYZOKTQSO-UHFFFAOYSA-L
MW491.86 g/mol
LogP2.86
Rot. Bonds3

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

zinc;bis(4-methylbenzoate);2-pyridin-2-ylpyridine (PubChem CID 139074601) has the molecular formula C26H22N2O4Zn and a molecular weight of 491.86 g/mol. Its IUPAC name is zinc;bis(4-methylbenzoate);2-pyridin-2-ylpyridine.

Molecular Properties

Compound Namezinc;bis(4-methylbenzoate);2-pyridin-2-ylpyridine
PubChem CID139074601
Molecular FormulaC26H22N2O4Zn
Molecular Weight491.86 g/mol
Exact Mass490.09
IUPAC Namezinc;bis(4-methylbenzoate);2-pyridin-2-ylpyridine
SMILESCc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.[Zn+2].c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C10H8N2.2C8H8O2.Zn/c1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*1-6-2-4-7(5-3-6)8(9)10;/h1-8H;2*2-5H,1H3,(H,9,10);/q;;;+2/p-2
InChIKeyUENHHKYZOKTQSO-UHFFFAOYSA-L
XLogP2.86
TPSA106.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.86
LogP ≤ 52.86
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-[7,7,10,10-Tetramethyl-1-(pyridin-2-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid
CID 10390876
3-Cyclohexyl-1-methyl-2-(2-pyridyl)indole-6-carboxylic acid
CID 514262
4-(5-Pentylpyridin-2-yl)benzoic acid
CID 2053671
2-phenyl-3-(4-pyridyl)-5-[(4-carboxy)phenyl]-1H-pyrrole
CID 44323661
4-(5-Phenyl-4-pyridin-4-yl-1H-pyrrol-2-yl)-benzoic acid ethyl ester
CID 44323946
4-[4-[(1R,3E)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid
CID 136166852
4-[4-[(1S,3E)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid
CID 136166950
4-[4-[(3E)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid
CID 136167037
4-([2,2':6',2''-Terpyridin]-4'-yl)benzoic Acid
CID 15903886
phenyl(2-pyridinyl)methanone O-(2-methylbenzoyl)oxime
CID 5395535
(Z)-Methyl 4-[3-(3-oxoquinuclidin-2-ylidenemethyl)-1H-indol-1-ylmethyl]benzoate
CID 71580822
4-[4-[8-[(3-Methyl-2-pyridinyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]phenyl]benzoic acid
CID 72205107

Frequently Asked Questions

What is the IUPAC name of zinc;bis(4-methylbenzoate);2-pyridin-2-ylpyridine?
The IUPAC name of zinc;bis(4-methylbenzoate);2-pyridin-2-ylpyridine (CID 139074601) is zinc;bis(4-methylbenzoate);2-pyridin-2-ylpyridine.
What is the SMILES notation for zinc;bis(4-methylbenzoate);2-pyridin-2-ylpyridine?
The canonical SMILES for zinc;bis(4-methylbenzoate);2-pyridin-2-ylpyridine is Cc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.[Zn+2].c1ccc(-c2ccccn2)nc1.
What is the InChIKey of zinc;bis(4-methylbenzoate);2-pyridin-2-ylpyridine?
The InChIKey is UENHHKYZOKTQSO-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H8N2.2C8H8O2.Zn/c1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*1-6-2-4-7(5-3-6)8(9)10;/h1-8H;2*2-5H,1H3,(H,9,10);/q;;;+2/p-2.
What are the key properties of zinc;bis(4-methylbenzoate);2-pyridin-2-ylpyridine?
zinc;bis(4-methylbenzoate);2-pyridin-2-ylpyridine has a molecular weight of 491.86 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;bis(4-methylbenzoate);2-pyridin-2-ylpyridine is sourced from PubChem (CID 139074601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).