methyl 4-[[2-[(2Z)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate

C21H23N3O4 — CID 133240897

IUPACmethyl 4-[[2-[(2Z)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(=O)N/N=C\c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C21H23N3O4/c1-21(2,3)16-9-5-14(6-10-16)13-22-24-19(26)18(25)23-17-11-7-15(8-12-17)20(27)28-4/h5-13H,1-4H3,(H,23,25)(H,24,26)/b22-13-
InChIKeyCLPBTZBVEDNTDA-XKZIYDEJSA-N
MW381.43 g/mol
LogP2.86
Rot. Bonds4

About methyl 4-[[2-[(2Z)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate

methyl 4-[[2-[(2Z)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate (PubChem CID 133240897) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is methyl 4-[[2-[(2Z)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(2Z)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
PubChem CID133240897
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Namemethyl 4-[[2-[(2Z)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(=O)N/N=C\c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C21H23N3O4/c1-21(2,3)16-9-5-14(6-10-16)13-22-24-19(26)18(25)23-17-11-7-15(8-12-17)20(27)28-4/h5-13H,1-4H3,(H,23,25)(H,24,26)/b22-13-
InChIKeyCLPBTZBVEDNTDA-XKZIYDEJSA-N
XLogP2.86
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze methyl 4-[[2-[(2Z)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate with MolForge

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Related Compounds

[4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 51060821
4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid
CID 6896328
4-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid
CID 3825243
ethyl 4-[[2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 21211618
methyl 4-[(Z)-[[2-oxo-2-[2-(phenylcarbamoyl)anilino]acetyl]hydrazinylidene]methyl]benzoate
CID 92844354
methyl 4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]benzoate
CID 8899268
methyl 4-[[[4-[[(4-methoxycarbonylphenyl)methylideneamino]carbamoyl]phenyl]hydrazinylidene]methyl]benzoate
CID 4090499
methyl 4-[[[2-(2,3-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoate
CID 3877148
methyl 4-[[2-oxo-2-[(2Z)-2-(thiophen-2-ylmethylidene)hydrazinyl]acetyl]amino]benzoate
CID 133240887
N'-[(E)-(4-tert-butylphenyl)methylideneamino]-N-(2-methylphenyl)oxamide
CID 5348423
methyl 4-[[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]benzoate
CID 3753828
ethyl 4-[[2-[(2E)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 5346349

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(2Z)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[(2Z)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate (CID 133240897) is methyl 4-[[2-[(2Z)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[(2Z)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[(2Z)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C(=O)N/N=C\c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of methyl 4-[[2-[(2Z)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate?
The InChIKey is CLPBTZBVEDNTDA-XKZIYDEJSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-21(2,3)16-9-5-14(6-10-16)13-22-24-19(26)18(25)23-17-11-7-15(8-12-17)20(27)28-4/h5-13H,1-4H3,(H,23,25)(H,24,26)/b22-13-.
What are the key properties of methyl 4-[[2-[(2Z)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate?
methyl 4-[[2-[(2Z)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate has a molecular weight of 381.43 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(2Z)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate is sourced from PubChem (CID 133240897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).