ethyl 3-[3-[(Z)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate

C24H24ClN3O4 — CID 126006393

IUPACethyl 3-[3-[(Z)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCCOC(=O)c1cccc(-n2c(C)cc(/C=N\NC(=O)COc3ccccc3Cl)c2C)c1
InChIInChI=1S/C24H24ClN3O4/c1-4-31-24(30)18-8-7-9-20(13-18)28-16(2)12-19(17(28)3)14-26-27-23(29)15-32-22-11-6-5-10-21(22)25/h5-14H,4,15H2,1-3H3,(H,27,29)/b26-14-
InChIKeyXRWFRRVTXSEGIC-WGARJPEWSA-N
MW453.93 g/mol
LogP4.45
Rot. Bonds8

About ethyl 3-[3-[(Z)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate

ethyl 3-[3-[(Z)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate (PubChem CID 126006393) has the molecular formula C24H24ClN3O4 and a molecular weight of 453.93 g/mol. Its IUPAC name is ethyl 3-[3-[(Z)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[3-[(Z)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
PubChem CID126006393
Molecular FormulaC24H24ClN3O4
Molecular Weight453.93 g/mol
Exact Mass453.15
IUPAC Nameethyl 3-[3-[(Z)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCCOC(=O)c1cccc(-n2c(C)cc(/C=N\NC(=O)COc3ccccc3Cl)c2C)c1
InChIInChI=1S/C24H24ClN3O4/c1-4-31-24(30)18-8-7-9-20(13-18)28-16(2)12-19(17(28)3)14-26-27-23(29)15-32-22-11-6-5-10-21(22)25/h5-14H,4,15H2,1-3H3,(H,27,29)/b26-14-
InChIKeyXRWFRRVTXSEGIC-WGARJPEWSA-N
XLogP4.45
TPSA81.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.93
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', '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

N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-chlorophenoxy)acetamide
CID 126004643
2-(2-chlorophenoxy)-N-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126002531
2-(2-chlorophenoxy)-N-[(Z)-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126002607
methyl 3-[3-[(Z)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoate
CID 126009453
ethyl 3-[3-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126252315
N-[(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-chlorophenoxy)acetamide
CID 126002577
2-(2-chlorophenoxy)-N-[(Z)-[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126006942
ethyl 3-[3-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 3431990
N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methoxyphenoxy)acetamide
CID 92850815
2-(2-chlorophenoxy)-N-[(Z)-(5-methyl-1-phenylpyrrol-2-yl)methylideneamino]acetamide
CID 50856410
ethyl 4-[3-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 41011431
ethyl 3-[3-[(2-hydroxyphenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 23880985

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[(Z)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The IUPAC name of ethyl 3-[3-[(Z)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate (CID 126006393) is ethyl 3-[3-[(Z)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate.
What is the SMILES notation for ethyl 3-[3-[(Z)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The canonical SMILES for ethyl 3-[3-[(Z)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate is CCOC(=O)c1cccc(-n2c(C)cc(/C=N\NC(=O)COc3ccccc3Cl)c2C)c1.
What is the InChIKey of ethyl 3-[3-[(Z)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The InChIKey is XRWFRRVTXSEGIC-WGARJPEWSA-N. The full InChI is InChI=1S/C24H24ClN3O4/c1-4-31-24(30)18-8-7-9-20(13-18)28-16(2)12-19(17(28)3)14-26-27-23(29)15-32-22-11-6-5-10-21(22)25/h5-14H,4,15H2,1-3H3,(H,27,29)/b26-14-.
What are the key properties of ethyl 3-[3-[(Z)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
ethyl 3-[3-[(Z)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate has a molecular weight of 453.93 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[(Z)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate is sourced from PubChem (CID 126006393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).