[2-[(E)-[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate

C22H19N3O6 — CID 19661038

IUPAC[2-[(E)-[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
SMILESCCOc1ccc(NC(=O)C(=O)N/N=C/c2ccccc2OC(=O)c2ccco2)cc1
InChIInChI=1S/C22H19N3O6/c1-2-29-17-11-9-16(10-12-17)24-20(26)21(27)25-23-14-15-6-3-4-7-18(15)31-22(28)19-8-5-13-30-19/h3-14H,2H2,1H3,(H,24,26)(H,25,27)/b23-14+
InChIKeyVDXJXYVXOIYAKB-OEAKJJBVSA-N
MW421.41 g/mol
LogP2.99
Rot. Bonds7

About [2-[(E)-[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate

[2-[(E)-[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate (PubChem CID 19661038) has the molecular formula C22H19N3O6 and a molecular weight of 421.41 g/mol. Its IUPAC name is [2-[(E)-[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[2-[(E)-[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
PubChem CID19661038
Molecular FormulaC22H19N3O6
Molecular Weight421.41 g/mol
Exact Mass421.13
IUPAC Name[2-[(E)-[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
SMILESCCOc1ccc(NC(=O)C(=O)N/N=C/c2ccccc2OC(=O)c2ccco2)cc1
InChIInChI=1S/C22H19N3O6/c1-2-29-17-11-9-16(10-12-17)24-20(26)21(27)25-23-14-15-6-3-4-7-18(15)31-22(28)19-8-5-13-30-19/h3-14H,2H2,1H3,(H,24,26)(H,25,27)/b23-14+
InChIKeyVDXJXYVXOIYAKB-OEAKJJBVSA-N
XLogP2.99
TPSA119.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

N-(4-ethylphenyl)-N'-[(Z)-(2-propoxyphenyl)methylideneamino]oxamide
CID 8988796
N-(4-ethoxyphenyl)-N'-[(E)-naphthalen-1-ylmethylideneamino]oxamide
CID 5333273
[4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 19660610
N-(4-chlorophenyl)-N'-[(2-ethoxyphenyl)methylideneamino]oxamide
CID 4663699
[2-[(E)-[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 7238005
2-[2-[(Z)-[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 8989560
[4-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3848106
N'-[(Z)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)oxamide
CID 6266636
N-(4-ethoxyphenyl)-N'-[(2-phenylmethoxyphenyl)methylideneamino]propanediamide
CID 4561777
[2-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 19660644
[1-[[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate
CID 3827588
[2-[[[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 4671805

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
The IUPAC name of [2-[(E)-[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate (CID 19661038) is [2-[(E)-[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate.
What is the SMILES notation for [2-[(E)-[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
The canonical SMILES for [2-[(E)-[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate is CCOc1ccc(NC(=O)C(=O)N/N=C/c2ccccc2OC(=O)c2ccco2)cc1.
What is the InChIKey of [2-[(E)-[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
The InChIKey is VDXJXYVXOIYAKB-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H19N3O6/c1-2-29-17-11-9-16(10-12-17)24-20(26)21(27)25-23-14-15-6-3-4-7-18(15)31-22(28)19-8-5-13-30-19/h3-14H,2H2,1H3,(H,24,26)(H,25,27)/b23-14+.
What are the key properties of [2-[(E)-[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
[2-[(E)-[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate has a molecular weight of 421.41 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 19661038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).