ethyl 4-[3-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate

C24H24BrN3O4 — CID 41011431

IUPACethyl 4-[3-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(C)cc(/C=N\NC(=O)COc3ccc(Br)cc3)c2C)cc1
InChIInChI=1S/C24H24BrN3O4/c1-4-31-24(30)18-5-9-21(10-6-18)28-16(2)13-19(17(28)3)14-26-27-23(29)15-32-22-11-7-20(25)8-12-22/h5-14H,4,15H2,1-3H3,(H,27,29)/b26-14-
InChIKeyIHPZTNZEKYWXMN-WGARJPEWSA-N
MW498.38 g/mol
LogP4.56
Rot. Bonds8

About ethyl 4-[3-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate

ethyl 4-[3-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate (PubChem CID 41011431) has the molecular formula C24H24BrN3O4 and a molecular weight of 498.38 g/mol. Its IUPAC name is ethyl 4-[3-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
PubChem CID41011431
Molecular FormulaC24H24BrN3O4
Molecular Weight498.38 g/mol
Exact Mass497.10
IUPAC Nameethyl 4-[3-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(C)cc(/C=N\NC(=O)COc3ccc(Br)cc3)c2C)cc1
InChIInChI=1S/C24H24BrN3O4/c1-4-31-24(30)18-5-9-21(10-6-18)28-16(2)13-19(17(28)3)14-26-27-23(29)15-32-22-11-7-20(25)8-12-22/h5-14H,4,15H2,1-3H3,(H,27,29)/b26-14-
InChIKeyIHPZTNZEKYWXMN-WGARJPEWSA-N
XLogP4.56
TPSA81.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.38
LogP ≤ 54.56
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

ethyl 4-[3-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 94845649
ethyl 4-[[2-[(2Z)-2-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 94837150
4-ethoxy-N-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 17246337
propan-2-yl 4-[3-[(E)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 19061473
2-(2-chlorophenoxy)-N-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126002531
ethyl 4-[[2-[(2Z)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 94833454
ethyl 4-[3-[(E)-[[2-(benzimidazol-1-yl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 6907133
ethyl 4-[2-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]benzoate
CID 135678556
ethyl 3-[3-[(Z)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126006393
ethyl 4-[2,5-dimethyl-3-[(Z)-(1H-pyrrole-2-carbonylhydrazinylidene)methyl]pyrrol-1-yl]benzoate
CID 9026025
ethyl 4-[3-[[(3-acetamidobenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 4309050
2-[4-[3-[(E)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl]acetic acid
CID 19061468

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The IUPAC name of ethyl 4-[3-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate (CID 41011431) is ethyl 4-[3-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[3-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate is CCOC(=O)c1ccc(-n2c(C)cc(/C=N\NC(=O)COc3ccc(Br)cc3)c2C)cc1.
What is the InChIKey of ethyl 4-[3-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The InChIKey is IHPZTNZEKYWXMN-WGARJPEWSA-N. The full InChI is InChI=1S/C24H24BrN3O4/c1-4-31-24(30)18-5-9-21(10-6-18)28-16(2)13-19(17(28)3)14-26-27-23(29)15-32-22-11-7-20(25)8-12-22/h5-14H,4,15H2,1-3H3,(H,27,29)/b26-14-.
What are the key properties of ethyl 4-[3-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
ethyl 4-[3-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate has a molecular weight of 498.38 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate is sourced from PubChem (CID 41011431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).