ethyl 5-(4-chlorophenyl)-1-[2-[(2E)-2-[(2-hydroxy-4-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,4-dimethylpyrrole-3-carboxylate

C24H23ClN4O6 — CID 135964553

IUPACethyl 5-(4-chlorophenyl)-1-[2-[(2E)-2-[(2-hydroxy-4-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,4-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)c(-c2ccc(Cl)cc2)n(CC(=O)N/N=C/c2ccc([N+](=O)[O-])cc2O)c1C
InChIInChI=1S/C24H23ClN4O6/c1-4-35-24(32)22-14(2)23(16-5-8-18(25)9-6-16)28(15(22)3)13-21(31)27-26-12-17-7-10-19(29(33)34)11-20(17)30/h5-12,30H,4,13H2,1-3H3,(H,27,31)/b26-12+
InChIKeyCIQHVTCVGBBTCJ-RPPGKUMJSA-N
MW498.92 g/mol
LogP4.37
Rot. Bonds8

About ethyl 5-(4-chlorophenyl)-1-[2-[(2E)-2-[(2-hydroxy-4-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,4-dimethylpyrrole-3-carboxylate

ethyl 5-(4-chlorophenyl)-1-[2-[(2E)-2-[(2-hydroxy-4-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,4-dimethylpyrrole-3-carboxylate (PubChem CID 135964553) has the molecular formula C24H23ClN4O6 and a molecular weight of 498.92 g/mol. Its IUPAC name is ethyl 5-(4-chlorophenyl)-1-[2-[(2E)-2-[(2-hydroxy-4-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,4-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-chlorophenyl)-1-[2-[(2E)-2-[(2-hydroxy-4-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,4-dimethylpyrrole-3-carboxylate
PubChem CID135964553
Molecular FormulaC24H23ClN4O6
Molecular Weight498.92 g/mol
Exact Mass498.13
IUPAC Nameethyl 5-(4-chlorophenyl)-1-[2-[(2E)-2-[(2-hydroxy-4-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,4-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)c(-c2ccc(Cl)cc2)n(CC(=O)N/N=C/c2ccc([N+](=O)[O-])cc2O)c1C
InChIInChI=1S/C24H23ClN4O6/c1-4-35-24(32)22-14(2)23(16-5-8-18(25)9-6-16)28(15(22)3)13-21(31)27-26-12-17-7-10-19(29(33)34)11-20(17)30/h5-12,30H,4,13H2,1-3H3,(H,27,31)/b26-12+
InChIKeyCIQHVTCVGBBTCJ-RPPGKUMJSA-N
XLogP4.37
TPSA136.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.92
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2,4-dimethyl-1-[2-oxo-2-[(2E)-2-(1H-pyrrol-2-ylmethylidene)hydrazinyl]ethyl]-5-phenylpyrrole-3-carboxylate
CID 135427974
ethyl 4-[2-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethoxy]benzoate
CID 135678562
ethyl 1-[2-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-5-methoxy-2-methylindole-3-carboxylate
CID 11697608
ethyl 6-(4-chlorophenyl)-4-hydroxy-2-methyl-3-[(4-nitrophenyl)methyl]benzoate
CID 102260133
N-[(2-hydroxy-4-methylphenyl)methylideneamino]-2-(3-nitrophenoxy)acetamide
CID 758737
2-[(4-chlorophenyl)methylsulfanyl]-N-[(Z)-[2-(diethylamino)-5-nitrophenyl]methylideneamino]acetamide
CID 126002124
4-chloro-N-[(Z)-(2-ethoxy-5-nitrophenyl)methylideneamino]benzamide
CID 5390798
2-(4-ethylphenyl)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 137180707
2-(benzimidazol-1-yl)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 135718335
2-(benzotriazol-1-yl)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 3565690
2-(2,4-dichlorophenoxy)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 135827964
N-[(2-chloro-5-nitrophenyl)methylideneamino]hexanamide
CID 4955557

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-chlorophenyl)-1-[2-[(2E)-2-[(2-hydroxy-4-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,4-dimethylpyrrole-3-carboxylate?
The IUPAC name of ethyl 5-(4-chlorophenyl)-1-[2-[(2E)-2-[(2-hydroxy-4-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,4-dimethylpyrrole-3-carboxylate (CID 135964553) is ethyl 5-(4-chlorophenyl)-1-[2-[(2E)-2-[(2-hydroxy-4-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,4-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-chlorophenyl)-1-[2-[(2E)-2-[(2-hydroxy-4-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,4-dimethylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-(4-chlorophenyl)-1-[2-[(2E)-2-[(2-hydroxy-4-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,4-dimethylpyrrole-3-carboxylate is CCOC(=O)c1c(C)c(-c2ccc(Cl)cc2)n(CC(=O)N/N=C/c2ccc([N+](=O)[O-])cc2O)c1C.
What is the InChIKey of ethyl 5-(4-chlorophenyl)-1-[2-[(2E)-2-[(2-hydroxy-4-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,4-dimethylpyrrole-3-carboxylate?
The InChIKey is CIQHVTCVGBBTCJ-RPPGKUMJSA-N. The full InChI is InChI=1S/C24H23ClN4O6/c1-4-35-24(32)22-14(2)23(16-5-8-18(25)9-6-16)28(15(22)3)13-21(31)27-26-12-17-7-10-19(29(33)34)11-20(17)30/h5-12,30H,4,13H2,1-3H3,(H,27,31)/b26-12+.
What are the key properties of ethyl 5-(4-chlorophenyl)-1-[2-[(2E)-2-[(2-hydroxy-4-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,4-dimethylpyrrole-3-carboxylate?
ethyl 5-(4-chlorophenyl)-1-[2-[(2E)-2-[(2-hydroxy-4-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,4-dimethylpyrrole-3-carboxylate has a molecular weight of 498.92 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-chlorophenyl)-1-[2-[(2E)-2-[(2-hydroxy-4-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,4-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 135964553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).