ethyl 4-[[2-[(2Z)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate

C25H26N4O4 — CID 94833454

IUPACethyl 4-[[2-[(2Z)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(=O)N/N=C\c2cc(C)n(-c3ccc(C)cc3)c2C)cc1
InChIInChI=1S/C25H26N4O4/c1-5-33-25(32)19-8-10-21(11-9-19)27-23(30)24(31)28-26-15-20-14-17(3)29(18(20)4)22-12-6-16(2)7-13-22/h6-15H,5H2,1-4H3,(H,27,30)(H,28,31)/b26-15-
InChIKeyFZMHTHBYIHETQL-YSMPRRRNSA-N
MW446.51 g/mol
LogP3.67
Rot. Bonds6

About ethyl 4-[[2-[(2Z)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate

ethyl 4-[[2-[(2Z)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate (PubChem CID 94833454) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is ethyl 4-[[2-[(2Z)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(2Z)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
PubChem CID94833454
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Nameethyl 4-[[2-[(2Z)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(=O)N/N=C\c2cc(C)n(-c3ccc(C)cc3)c2C)cc1
InChIInChI=1S/C25H26N4O4/c1-5-33-25(32)19-8-10-21(11-9-19)27-23(30)24(31)28-26-15-20-14-17(3)29(18(20)4)22-12-6-16(2)7-13-22/h6-15H,5H2,1-4H3,(H,27,30)(H,28,31)/b26-15-
InChIKeyFZMHTHBYIHETQL-YSMPRRRNSA-N
XLogP3.67
TPSA101.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[2-[(2Z)-2-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 94837150
N'-[(E)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 6871559
N'-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 94863609
4-[3-[(Z)-[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 133240804
ethyl 4-[[2-[2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 3729317
ethyl 4-[3-[[(3-acetamidobenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 4309050
N'-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-N-(4-ethoxyphenyl)oxamide
CID 94833446
4-[3-[(Z)-[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 133240781
ethyl 4-[3-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 94845649
ethyl 4-[2,5-dimethyl-3-[(Z)-(1H-pyrrole-2-carbonylhydrazinylidene)methyl]pyrrol-1-yl]benzoate
CID 9026025
ethyl 4-[3-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 41011431
N'-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-phenyloxamide
CID 94836782

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(2Z)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(2Z)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate (CID 94833454) is ethyl 4-[[2-[(2Z)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(2Z)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(2Z)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C(=O)N/N=C\c2cc(C)n(-c3ccc(C)cc3)c2C)cc1.
What is the InChIKey of ethyl 4-[[2-[(2Z)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate?
The InChIKey is FZMHTHBYIHETQL-YSMPRRRNSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-5-33-25(32)19-8-10-21(11-9-19)27-23(30)24(31)28-26-15-20-14-17(3)29(18(20)4)22-12-6-16(2)7-13-22/h6-15H,5H2,1-4H3,(H,27,30)(H,28,31)/b26-15-.
What are the key properties of ethyl 4-[[2-[(2Z)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate?
ethyl 4-[[2-[(2Z)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate has a molecular weight of 446.51 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(2Z)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate is sourced from PubChem (CID 94833454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).