ethyl 4-bromo-2-(bromomethyl)-5-tert-butyl-1-(4-fluorophenyl)pyrrole-3-carboxylate;ethyl 5-tert-butyl-1-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate

C36H42Br2F2N2O4 — CID 158306004

IUPACethyl 4-bromo-2-(bromomethyl)-5-tert-butyl-1-(4-fluorophenyl)pyrrole-3-carboxylate;ethyl 5-tert-butyl-1-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(Br)c(C(C)(C)C)n(-c2ccc(F)cc2)c1CBr.CCOC(=O)c1cc(C(C)(C)C)n(-c2ccc(F)cc2)c1C
InChIInChI=1S/C18H20Br2FNO2.C18H22FNO2/c1-5-24-17(23)14-13(10-19)22(12-8-6-11(21)7-9-12)16(15(14)20)18(2,3)4;1-6-22-17(21)15-11-16(18(3,4)5)20(12(15)2)14-9-7-13(19)8-10-14/h6-9H,5,10H2,1-4H3;7-11H,6H2,1-5H3
InChIKeyGNBXXLFJILUMPX-UHFFFAOYSA-N
MW764.55 g/mol
LogP10.15
Rot. Bonds7

About ethyl 4-bromo-2-(bromomethyl)-5-tert-butyl-1-(4-fluorophenyl)pyrrole-3-carboxylate;ethyl 5-tert-butyl-1-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate

ethyl 4-bromo-2-(bromomethyl)-5-tert-butyl-1-(4-fluorophenyl)pyrrole-3-carboxylate;ethyl 5-tert-butyl-1-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate (PubChem CID 158306004) has the molecular formula C36H42Br2F2N2O4 and a molecular weight of 764.55 g/mol. Its IUPAC name is ethyl 4-bromo-2-(bromomethyl)-5-tert-butyl-1-(4-fluorophenyl)pyrrole-3-carboxylate;ethyl 5-tert-butyl-1-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-bromo-2-(bromomethyl)-5-tert-butyl-1-(4-fluorophenyl)pyrrole-3-carboxylate;ethyl 5-tert-butyl-1-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate
PubChem CID158306004
Molecular FormulaC36H42Br2F2N2O4
Molecular Weight764.55 g/mol
Exact Mass762.15
IUPAC Nameethyl 4-bromo-2-(bromomethyl)-5-tert-butyl-1-(4-fluorophenyl)pyrrole-3-carboxylate;ethyl 5-tert-butyl-1-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(Br)c(C(C)(C)C)n(-c2ccc(F)cc2)c1CBr.CCOC(=O)c1cc(C(C)(C)C)n(-c2ccc(F)cc2)c1C
InChIInChI=1S/C18H20Br2FNO2.C18H22FNO2/c1-5-24-17(23)14-13(10-19)22(12-8-6-11(21)7-9-12)16(15(14)20)18(2,3)4;1-6-22-17(21)15-11-16(18(3,4)5)20(12(15)2)14-9-7-13(19)8-10-14/h6-9H,5,10H2,1-4H3;7-11H,6H2,1-5H3
InChIKeyGNBXXLFJILUMPX-UHFFFAOYSA-N
XLogP10.15
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.55
LogP ≤ 510.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-bromo-2-(bromomethyl)-5-tert-butyl-1-(4-fluorophenyl)pyrrole-3-carboxylate;ethyl 5-tert-butyl-1-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 5-tert-butyl-2-methyl-1-(4-nitrophenyl)pyrrole-3-carboxylate
CID 2742465
ethyl 5-(4-fluorophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate
CID 162663150
ethyl 3-(bromomethyl)-1-(4-fluorophenyl)-2-methyl-5-oxopyrazole-4-carboxylate
CID 66767121
diethyl 1-(4-fluorophenyl)-3,4-dihydroxypyrrole-2,5-dicarboxylate
CID 71598928
ethyl 1-(4-fluorophenyl)-2-methoxy-6-oxopyrimidine-5-carboxylate
CID 141474030
ethyl 5-tert-butyl-1-[2-(4-fluorophenyl)ethyl]-4-(hydroxymethyl)-2-methylpyrrole-3-carboxylate
CID 66670254
ethyl 4-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]oxyacetyl]piperazine-1-carboxylate
CID 41399314
ethyl 5-[(2-bromo-5-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylate
CID 107635748
ethyl 2-bromo-5-(bromomethyl)benzoate
CID 70701035
ethane;ethyl 5-fluoro-2-methylbenzoate
CID 143556291
ethyl 5-(4-bromophenyl)-2-methyl-1-phenylpyrrole-3-carboxylate
CID 14339198
ethyl 3-bromo-2-chloro-5-fluorobenzoate
CID 121227578

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-2-(bromomethyl)-5-tert-butyl-1-(4-fluorophenyl)pyrrole-3-carboxylate;ethyl 5-tert-butyl-1-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate?
The IUPAC name of ethyl 4-bromo-2-(bromomethyl)-5-tert-butyl-1-(4-fluorophenyl)pyrrole-3-carboxylate;ethyl 5-tert-butyl-1-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate (CID 158306004) is ethyl 4-bromo-2-(bromomethyl)-5-tert-butyl-1-(4-fluorophenyl)pyrrole-3-carboxylate;ethyl 5-tert-butyl-1-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-bromo-2-(bromomethyl)-5-tert-butyl-1-(4-fluorophenyl)pyrrole-3-carboxylate;ethyl 5-tert-butyl-1-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-bromo-2-(bromomethyl)-5-tert-butyl-1-(4-fluorophenyl)pyrrole-3-carboxylate;ethyl 5-tert-butyl-1-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate is CCOC(=O)c1c(Br)c(C(C)(C)C)n(-c2ccc(F)cc2)c1CBr.CCOC(=O)c1cc(C(C)(C)C)n(-c2ccc(F)cc2)c1C.
What is the InChIKey of ethyl 4-bromo-2-(bromomethyl)-5-tert-butyl-1-(4-fluorophenyl)pyrrole-3-carboxylate;ethyl 5-tert-butyl-1-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate?
The InChIKey is GNBXXLFJILUMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Br2FNO2.C18H22FNO2/c1-5-24-17(23)14-13(10-19)22(12-8-6-11(21)7-9-12)16(15(14)20)18(2,3)4;1-6-22-17(21)15-11-16(18(3,4)5)20(12(15)2)14-9-7-13(19)8-10-14/h6-9H,5,10H2,1-4H3;7-11H,6H2,1-5H3.
What are the key properties of ethyl 4-bromo-2-(bromomethyl)-5-tert-butyl-1-(4-fluorophenyl)pyrrole-3-carboxylate;ethyl 5-tert-butyl-1-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate?
ethyl 4-bromo-2-(bromomethyl)-5-tert-butyl-1-(4-fluorophenyl)pyrrole-3-carboxylate;ethyl 5-tert-butyl-1-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate has a molecular weight of 764.55 g/mol, XLogP of 10.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-2-(bromomethyl)-5-tert-butyl-1-(4-fluorophenyl)pyrrole-3-carboxylate;ethyl 5-tert-butyl-1-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate is sourced from PubChem (CID 158306004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).