ethyl 4-(2-benzyl-5-methylpyrrol-1-yl)-3,5-dibromobenzoate

C21H19Br2NO2 — CID 102385253

IUPACethyl 4-(2-benzyl-5-methylpyrrol-1-yl)-3,5-dibromobenzoate
SMILESCCOC(=O)c1cc(Br)c(-n2c(C)ccc2Cc2ccccc2)c(Br)c1
InChIInChI=1S/C21H19Br2NO2/c1-3-26-21(25)16-12-18(22)20(19(23)13-16)24-14(2)9-10-17(24)11-15-7-5-4-6-8-15/h4-10,12-13H,3,11H2,1-2H3
InChIKeyGLZMIPNKOZVFCK-UHFFFAOYSA-N
MW477.20 g/mol
LogP6.08
Rot. Bonds5

About ethyl 4-(2-benzyl-5-methylpyrrol-1-yl)-3,5-dibromobenzoate

ethyl 4-(2-benzyl-5-methylpyrrol-1-yl)-3,5-dibromobenzoate (PubChem CID 102385253) has the molecular formula C21H19Br2NO2 and a molecular weight of 477.20 g/mol. Its IUPAC name is ethyl 4-(2-benzyl-5-methylpyrrol-1-yl)-3,5-dibromobenzoate.

Molecular Properties

Compound Nameethyl 4-(2-benzyl-5-methylpyrrol-1-yl)-3,5-dibromobenzoate
PubChem CID102385253
Molecular FormulaC21H19Br2NO2
Molecular Weight477.20 g/mol
Exact Mass474.98
IUPAC Nameethyl 4-(2-benzyl-5-methylpyrrol-1-yl)-3,5-dibromobenzoate
SMILESCCOC(=O)c1cc(Br)c(-n2c(C)ccc2Cc2ccccc2)c(Br)c1
InChIInChI=1S/C21H19Br2NO2/c1-3-26-21(25)16-12-18(22)20(19(23)13-16)24-14(2)9-10-17(24)11-15-7-5-4-6-8-15/h4-10,12-13H,3,11H2,1-2H3
InChIKeyGLZMIPNKOZVFCK-UHFFFAOYSA-N
XLogP6.08
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.20
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

2,5-Dimethyl-1-(4-ethoxycarbonylphenyl)pyrrole
CID 702059
methyl 4-(2-methyl-5-phenyl-1H-pyrrol-1-yl)benzoate
CID 738399
3-{1-[4-(ethoxycarbonyl)phenyl]-5-phenyl-1H-pyrrol-2-yl}propanoic acid
CID 1349523
3-[1-(4-methoxycarbonylphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic Acid
CID 2083613
3-{1-[4-(methoxycarbonyl)phenyl]-5-phenyl-1H-pyrrol-2-yl}propanoic acid
CID 2083616
3-[5-(4-Bromophenyl)-1-[4-(ethoxycarbonyl)phenyl]-1H-pyrrol-2-YL]propanoic acid
CID 15991276
3-[1-(4-ethoxycarbonylphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic Acid
CID 4362622
Methyl 4-[2-(4-fluorophenyl)-5-methylpyrrol-1-yl]benzoate
CID 44289158
Methyl 4-(2,5-dimethyl-1H-pyrrol-1-yl)benzoate
CID 738398
ethyl 4-(2-methyl-5-phenyl-1H-pyrrol-1-yl)benzoate
CID 958812
(2-Oxocyclohexyl) 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 16289128
Ethyl 6-(4-bromophenyl)-2-methylpyridine-3-carboxylate
CID 53375465

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-benzyl-5-methylpyrrol-1-yl)-3,5-dibromobenzoate?
The IUPAC name of ethyl 4-(2-benzyl-5-methylpyrrol-1-yl)-3,5-dibromobenzoate (CID 102385253) is ethyl 4-(2-benzyl-5-methylpyrrol-1-yl)-3,5-dibromobenzoate.
What is the SMILES notation for ethyl 4-(2-benzyl-5-methylpyrrol-1-yl)-3,5-dibromobenzoate?
The canonical SMILES for ethyl 4-(2-benzyl-5-methylpyrrol-1-yl)-3,5-dibromobenzoate is CCOC(=O)c1cc(Br)c(-n2c(C)ccc2Cc2ccccc2)c(Br)c1.
What is the InChIKey of ethyl 4-(2-benzyl-5-methylpyrrol-1-yl)-3,5-dibromobenzoate?
The InChIKey is GLZMIPNKOZVFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Br2NO2/c1-3-26-21(25)16-12-18(22)20(19(23)13-16)24-14(2)9-10-17(24)11-15-7-5-4-6-8-15/h4-10,12-13H,3,11H2,1-2H3.
What are the key properties of ethyl 4-(2-benzyl-5-methylpyrrol-1-yl)-3,5-dibromobenzoate?
ethyl 4-(2-benzyl-5-methylpyrrol-1-yl)-3,5-dibromobenzoate has a molecular weight of 477.20 g/mol, XLogP of 6.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-benzyl-5-methylpyrrol-1-yl)-3,5-dibromobenzoate is sourced from PubChem (CID 102385253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).