[4-[[[2-(2,5-dimethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate

C22H19N3O7 — CID 2013433

IUPAC[4-[[[2-(2,5-dimethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
SMILESCOc1ccc(OC)c(NC(=O)C(=O)NN=Cc2ccc(OC(=O)c3ccco3)cc2)c1
InChIInChI=1S/C22H19N3O7/c1-29-16-9-10-18(30-2)17(12-16)24-20(26)21(27)25-23-13-14-5-7-15(8-6-14)32-22(28)19-4-3-11-31-19/h3-13H,1-2H3,(H,24,26)(H,25,27)
InChIKeySSQIVMZLTKMGDA-UHFFFAOYSA-N
MW437.41 g/mol
LogP2.60
Rot. Bonds7

About [4-[[[2-(2,5-dimethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate

[4-[[[2-(2,5-dimethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate (PubChem CID 2013433) has the molecular formula C22H19N3O7 and a molecular weight of 437.41 g/mol. Its IUPAC name is [4-[[[2-(2,5-dimethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[4-[[[2-(2,5-dimethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
PubChem CID2013433
Molecular FormulaC22H19N3O7
Molecular Weight437.41 g/mol
Exact Mass437.12
IUPAC Name[4-[[[2-(2,5-dimethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
SMILESCOc1ccc(OC)c(NC(=O)C(=O)NN=Cc2ccc(OC(=O)c3ccco3)cc2)c1
InChIInChI=1S/C22H19N3O7/c1-29-16-9-10-18(30-2)17(12-16)24-20(26)21(27)25-23-13-14-5-7-15(8-6-14)32-22(28)19-4-3-11-31-19/h3-13H,1-2H3,(H,24,26)(H,25,27)
InChIKeySSQIVMZLTKMGDA-UHFFFAOYSA-N
XLogP2.60
TPSA128.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.41
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 19660610
N-(2,5-dimethoxyphenyl)-N'-[(E)-(4-hydroxyphenyl)methylideneamino]oxamide
CID 135554167
N-(2,5-dimethoxyphenyl)-N'-[(E)-(4-phenylmethoxyphenyl)methylideneamino]oxamide
CID 5335817
N-(2,5-dimethoxyphenyl)-N'-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]oxamide
CID 6112689
N-(2,5-dimethoxyphenyl)-N'-[(E)-(4-ethoxyphenyl)methylideneamino]oxamide
CID 19661133
N-(2,5-dimethoxyphenyl)-N'-[[4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]oxamide
CID 4188628
[4-[[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 4165341
N-(2,4-dimethoxyphenyl)-N'-[(4-methoxyphenyl)methylideneamino]oxamide
CID 4559899
[4-[(carbamoylhydrazinylidene)methyl]phenyl] furan-2-carboxylate
CID 869858
N-(2,4-dimethoxyphenyl)-N'-[(4-methylphenyl)methylideneamino]oxamide
CID 4118036
[4-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-fluorobenzoate
CID 3615817
N-(2,5-dimethoxyphenyl)-N'-[(E)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]oxamide
CID 19661521

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(2,5-dimethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
The IUPAC name of [4-[[[2-(2,5-dimethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate (CID 2013433) is [4-[[[2-(2,5-dimethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate.
What is the SMILES notation for [4-[[[2-(2,5-dimethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
The canonical SMILES for [4-[[[2-(2,5-dimethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate is COc1ccc(OC)c(NC(=O)C(=O)NN=Cc2ccc(OC(=O)c3ccco3)cc2)c1.
What is the InChIKey of [4-[[[2-(2,5-dimethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
The InChIKey is SSQIVMZLTKMGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O7/c1-29-16-9-10-18(30-2)17(12-16)24-20(26)21(27)25-23-13-14-5-7-15(8-6-14)32-22(28)19-4-3-11-31-19/h3-13H,1-2H3,(H,24,26)(H,25,27).
What are the key properties of [4-[[[2-(2,5-dimethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
[4-[[[2-(2,5-dimethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate has a molecular weight of 437.41 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-(2,5-dimethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 2013433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).