(Z)-4-oxopent-2-en-2-olate;oxygen(2-);2-(quinolin-8-yliminomethyl)phenolate;vanadium(4+)

C21H18N2O4V — CID 139177804

IUPAC(Z)-4-oxopent-2-en-2-olate;oxygen(2-);2-(quinolin-8-yliminomethyl)phenolate;vanadium(4+)
SMILESCC(=O)/C=C(/C)[O-].[O-2].[O-]c1ccccc1/C=N/c1cccc2cccnc12.[V+4]
InChIInChI=1S/C16H12N2O.C5H8O2.O.V/c19-15-9-2-1-5-13(15)11-18-14-8-3-6-12-7-4-10-17-16(12)14;1-4(6)3-5(2)7;;/h1-11,19H;3,6H,1-2H3;;/q;;-2;+4/p-2/b18-11+;4-3-;;
InChIKeyZZESYSXSEIRZBF-YVLMHYPJSA-L
MW413.33 g/mol
LogP2.78
Rot. Bonds3

About (Z)-4-oxopent-2-en-2-olate;oxygen(2-);2-(quinolin-8-yliminomethyl)phenolate;vanadium(4+)

(Z)-4-oxopent-2-en-2-olate;oxygen(2-);2-(quinolin-8-yliminomethyl)phenolate;vanadium(4+) (PubChem CID 139177804) has the molecular formula C21H18N2O4V and a molecular weight of 413.33 g/mol. Its IUPAC name is (Z)-4-oxopent-2-en-2-olate;oxygen(2-);2-(quinolin-8-yliminomethyl)phenolate;vanadium(4+).

Molecular Properties

Compound Name(Z)-4-oxopent-2-en-2-olate;oxygen(2-);2-(quinolin-8-yliminomethyl)phenolate;vanadium(4+)
PubChem CID139177804
Molecular FormulaC21H18N2O4V
Molecular Weight413.33 g/mol
Exact Mass413.07
IUPAC Name(Z)-4-oxopent-2-en-2-olate;oxygen(2-);2-(quinolin-8-yliminomethyl)phenolate;vanadium(4+)
SMILESCC(=O)/C=C(/C)[O-].[O-2].[O-]c1ccccc1/C=N/c1cccc2cccnc12.[V+4]
InChIInChI=1S/C16H12N2O.C5H8O2.O.V/c19-15-9-2-1-5-13(15)11-18-14-8-3-6-12-7-4-10-17-16(12)14;1-4(6)3-5(2)7;;/h1-11,19H;3,6H,1-2H3;;/q;;-2;+4/p-2/b18-11+;4-3-;;
InChIKeyZZESYSXSEIRZBF-YVLMHYPJSA-L
XLogP2.78
TPSA116.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.33
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Bis(4-iodo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);propan-2-one;trifluoromethanesulfonate
CID 139049831
zinc;2,6-ditert-butylphenolate;dichloromethane;(Z)-6,6,6-trifluoro-2,2-dimethyl-5-quinolin-8-yliminohex-3-en-3-olate
CID 139160116
Phenol,2-[(3-quinolinylimino)methyl]-
CID 270353
N-(2-hydroxybenzylidene)-8-aminoquinoline
CID 4863480
ZINC;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;quinoline
CID 139038761
Bis(2-benzoylphenolate);cobalt(2+);1,10-phenanthroline
CID 139040814
Benzene-1,2-diolate;palladium(2+);1,10-phenanthroline;dihydrate
CID 139066065
Copper bis(2-(quinolin-3-yliminomethyl)phenolate)
CID 139067163
[2,2'-{1,2-Phenylenebis(nitrilomethylylidyne)}diphenolato-kappa^4^O,N,N',O'](pyridine-kappaN)zinc(II)
CID 139072073
1385 MS4 [Co(salophen)(py)2]ClO4
CID 139076984
Oxido[N-(2-oxidobenzylidene-kappaO)leucinato-kappa^2^N,O](1,10-phenanthroline-kappa^2^N,N')vanadium(IV)
CID 139084174
3-Fluoro-2-(1,10-phenanthrolin-2-yl)phenolate;palladium(2+);acetate
CID 139097439

Frequently Asked Questions

What is the IUPAC name of (Z)-4-oxopent-2-en-2-olate;oxygen(2-);2-(quinolin-8-yliminomethyl)phenolate;vanadium(4+)?
The IUPAC name of (Z)-4-oxopent-2-en-2-olate;oxygen(2-);2-(quinolin-8-yliminomethyl)phenolate;vanadium(4+) (CID 139177804) is (Z)-4-oxopent-2-en-2-olate;oxygen(2-);2-(quinolin-8-yliminomethyl)phenolate;vanadium(4+).
What is the SMILES notation for (Z)-4-oxopent-2-en-2-olate;oxygen(2-);2-(quinolin-8-yliminomethyl)phenolate;vanadium(4+)?
The canonical SMILES for (Z)-4-oxopent-2-en-2-olate;oxygen(2-);2-(quinolin-8-yliminomethyl)phenolate;vanadium(4+) is CC(=O)/C=C(/C)[O-].[O-2].[O-]c1ccccc1/C=N/c1cccc2cccnc12.[V+4].
What is the InChIKey of (Z)-4-oxopent-2-en-2-olate;oxygen(2-);2-(quinolin-8-yliminomethyl)phenolate;vanadium(4+)?
The InChIKey is ZZESYSXSEIRZBF-YVLMHYPJSA-L. The full InChI is InChI=1S/C16H12N2O.C5H8O2.O.V/c19-15-9-2-1-5-13(15)11-18-14-8-3-6-12-7-4-10-17-16(12)14;1-4(6)3-5(2)7;;/h1-11,19H;3,6H,1-2H3;;/q;;-2;+4/p-2/b18-11+;4-3-;;.
What are the key properties of (Z)-4-oxopent-2-en-2-olate;oxygen(2-);2-(quinolin-8-yliminomethyl)phenolate;vanadium(4+)?
(Z)-4-oxopent-2-en-2-olate;oxygen(2-);2-(quinolin-8-yliminomethyl)phenolate;vanadium(4+) has a molecular weight of 413.33 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-oxopent-2-en-2-olate;oxygen(2-);2-(quinolin-8-yliminomethyl)phenolate;vanadium(4+) is sourced from PubChem (CID 139177804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).