ethyl 3-[[4-[(2,2-diphenylacetyl)amino]benzoyl]hydrazinylidene]-2-hydroxyiminobutanoate

C27H26N4O5 — CID 135448157

IUPACethyl 3-[[4-[(2,2-diphenylacetyl)amino]benzoyl]hydrazinylidene]-2-hydroxyiminobutanoate
SMILESCCOC(=O)C(=NO)C(C)=NNC(=O)c1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H26N4O5/c1-3-36-27(34)24(31-35)18(2)29-30-25(32)21-14-16-22(17-15-21)28-26(33)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-17,23,35H,3H2,1-2H3,(H,28,33)(H,30,32)
InChIKeyHKTKOEOHDYACBN-UHFFFAOYSA-N
MW486.53 g/mol
LogP3.96
Rot. Bonds9

About ethyl 3-[[4-[(2,2-diphenylacetyl)amino]benzoyl]hydrazinylidene]-2-hydroxyiminobutanoate

ethyl 3-[[4-[(2,2-diphenylacetyl)amino]benzoyl]hydrazinylidene]-2-hydroxyiminobutanoate (PubChem CID 135448157) has the molecular formula C27H26N4O5 and a molecular weight of 486.53 g/mol. Its IUPAC name is ethyl 3-[[4-[(2,2-diphenylacetyl)amino]benzoyl]hydrazinylidene]-2-hydroxyiminobutanoate.

Molecular Properties

Compound Nameethyl 3-[[4-[(2,2-diphenylacetyl)amino]benzoyl]hydrazinylidene]-2-hydroxyiminobutanoate
PubChem CID135448157
Molecular FormulaC27H26N4O5
Molecular Weight486.53 g/mol
Exact Mass486.19
IUPAC Nameethyl 3-[[4-[(2,2-diphenylacetyl)amino]benzoyl]hydrazinylidene]-2-hydroxyiminobutanoate
SMILESCCOC(=O)C(=NO)C(C)=NNC(=O)c1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H26N4O5/c1-3-36-27(34)24(31-35)18(2)29-30-25(32)21-14-16-22(17-15-21)28-26(33)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-17,23,35H,3H2,1-2H3,(H,28,33)(H,30,32)
InChIKeyHKTKOEOHDYACBN-UHFFFAOYSA-N
XLogP3.96
TPSA129.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (2Z,3Z)-2-hydroxyimino-3-(pyridine-4-carbonylhydrazinylidene)butanoate
CID 135580762
ethyl (2Z,3E)-3-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]-2-hydroxyiminobutanoate
CID 135554220
[4-[[4-[(2,2-diphenylacetyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108931139
ethyl (2Z,3E)-3-(carbamothioylhydrazinylidene)-2-(phenylhydrazinylidene)butanoate
CID 98518108
N-[(Z)-[(3Z)-4-anilino-3-hydroxyimino-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
CID 136861513
N-benzyl-4-[(2,2-diphenylacetyl)amino]benzamide
CID 22449907
ethyl (2S,3Z)-3-[(4-acetamidobenzoyl)hydrazinylidene]-2-methylbutanoate
CID 40557705
N-[(E)-1-phenylethylideneamino]-4-(2-propylpentanoylamino)benzamide
CID 177461026
ethyl 3-[(2,2-diphenylacetyl)hydrazinylidene]butanoate
CID 5235371
N-(4-tert-butylphenyl)-2,2-diphenylacetamide
CID 7914210
N-[(E)-1,1-diphenylpropan-2-ylideneamino]benzamide
CID 54785289
ethyl (2Z,3E)-3-(carbamoylhydrazinylidene)-2-[(E)-1-phenylethylidenehydrazinylidene]butanoate
CID 134915436

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-[(2,2-diphenylacetyl)amino]benzoyl]hydrazinylidene]-2-hydroxyiminobutanoate?
The IUPAC name of ethyl 3-[[4-[(2,2-diphenylacetyl)amino]benzoyl]hydrazinylidene]-2-hydroxyiminobutanoate (CID 135448157) is ethyl 3-[[4-[(2,2-diphenylacetyl)amino]benzoyl]hydrazinylidene]-2-hydroxyiminobutanoate.
What is the SMILES notation for ethyl 3-[[4-[(2,2-diphenylacetyl)amino]benzoyl]hydrazinylidene]-2-hydroxyiminobutanoate?
The canonical SMILES for ethyl 3-[[4-[(2,2-diphenylacetyl)amino]benzoyl]hydrazinylidene]-2-hydroxyiminobutanoate is CCOC(=O)C(=NO)C(C)=NNC(=O)c1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of ethyl 3-[[4-[(2,2-diphenylacetyl)amino]benzoyl]hydrazinylidene]-2-hydroxyiminobutanoate?
The InChIKey is HKTKOEOHDYACBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O5/c1-3-36-27(34)24(31-35)18(2)29-30-25(32)21-14-16-22(17-15-21)28-26(33)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-17,23,35H,3H2,1-2H3,(H,28,33)(H,30,32).
What are the key properties of ethyl 3-[[4-[(2,2-diphenylacetyl)amino]benzoyl]hydrazinylidene]-2-hydroxyiminobutanoate?
ethyl 3-[[4-[(2,2-diphenylacetyl)amino]benzoyl]hydrazinylidene]-2-hydroxyiminobutanoate has a molecular weight of 486.53 g/mol, XLogP of 3.96, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-[(2,2-diphenylacetyl)amino]benzoyl]hydrazinylidene]-2-hydroxyiminobutanoate is sourced from PubChem (CID 135448157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).