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

C40H32Br2F4N2O4 — CID 157399253

IUPACethyl 1,5-bis(4-fluorophenyl)-2-methylpyrrole-3-carboxylate;ethyl 4-bromo-2-(bromomethyl)-1,5-bis(4-fluorophenyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(Br)c(-c2ccc(F)cc2)n(-c2ccc(F)cc2)c1CBr.CCOC(=O)c1cc(-c2ccc(F)cc2)n(-c2ccc(F)cc2)c1C
InChIInChI=1S/C20H15Br2F2NO2.C20H17F2NO2/c1-2-27-20(26)17-16(11-21)25(15-9-7-14(24)8-10-15)19(18(17)22)12-3-5-13(23)6-4-12;1-3-25-20(24)18-12-19(14-4-6-15(21)7-5-14)23(13(18)2)17-10-8-16(22)9-11-17/h3-10H,2,11H2,1H3;4-12H,3H2,1-2H3
InChIKeyBMYFZKMDTQGCNN-UHFFFAOYSA-N
MW840.51 g/mol
LogP11.16
Rot. Bonds9

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

ethyl 1,5-bis(4-fluorophenyl)-2-methylpyrrole-3-carboxylate;ethyl 4-bromo-2-(bromomethyl)-1,5-bis(4-fluorophenyl)pyrrole-3-carboxylate (PubChem CID 157399253) has the molecular formula C40H32Br2F4N2O4 and a molecular weight of 840.51 g/mol. Its IUPAC name is ethyl 1,5-bis(4-fluorophenyl)-2-methylpyrrole-3-carboxylate;ethyl 4-bromo-2-(bromomethyl)-1,5-bis(4-fluorophenyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1,5-bis(4-fluorophenyl)-2-methylpyrrole-3-carboxylate;ethyl 4-bromo-2-(bromomethyl)-1,5-bis(4-fluorophenyl)pyrrole-3-carboxylate
PubChem CID157399253
Molecular FormulaC40H32Br2F4N2O4
Molecular Weight840.51 g/mol
Exact Mass838.07
IUPAC Nameethyl 1,5-bis(4-fluorophenyl)-2-methylpyrrole-3-carboxylate;ethyl 4-bromo-2-(bromomethyl)-1,5-bis(4-fluorophenyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(Br)c(-c2ccc(F)cc2)n(-c2ccc(F)cc2)c1CBr.CCOC(=O)c1cc(-c2ccc(F)cc2)n(-c2ccc(F)cc2)c1C
InChIInChI=1S/C20H15Br2F2NO2.C20H17F2NO2/c1-2-27-20(26)17-16(11-21)25(15-9-7-14(24)8-10-15)19(18(17)22)12-3-5-13(23)6-4-12;1-3-25-20(24)18-12-19(14-4-6-15(21)7-5-14)23(13(18)2)17-10-8-16(22)9-11-17/h3-10H,2,11H2,1H3;4-12H,3H2,1-2H3
InChIKeyBMYFZKMDTQGCNN-UHFFFAOYSA-N
XLogP11.16
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.51
LogP ≤ 511.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,5-bis(4-fluorophenyl)-2-methylpyrrole-3-carboxylate;ethyl 4-bromo-2-(bromomethyl)-1,5-bis(4-fluorophenyl)pyrrole-3-carboxylate?
The IUPAC name of ethyl 1,5-bis(4-fluorophenyl)-2-methylpyrrole-3-carboxylate;ethyl 4-bromo-2-(bromomethyl)-1,5-bis(4-fluorophenyl)pyrrole-3-carboxylate (CID 157399253) is ethyl 1,5-bis(4-fluorophenyl)-2-methylpyrrole-3-carboxylate;ethyl 4-bromo-2-(bromomethyl)-1,5-bis(4-fluorophenyl)pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1,5-bis(4-fluorophenyl)-2-methylpyrrole-3-carboxylate;ethyl 4-bromo-2-(bromomethyl)-1,5-bis(4-fluorophenyl)pyrrole-3-carboxylate?
The canonical SMILES for ethyl 1,5-bis(4-fluorophenyl)-2-methylpyrrole-3-carboxylate;ethyl 4-bromo-2-(bromomethyl)-1,5-bis(4-fluorophenyl)pyrrole-3-carboxylate is CCOC(=O)c1c(Br)c(-c2ccc(F)cc2)n(-c2ccc(F)cc2)c1CBr.CCOC(=O)c1cc(-c2ccc(F)cc2)n(-c2ccc(F)cc2)c1C.
What is the InChIKey of ethyl 1,5-bis(4-fluorophenyl)-2-methylpyrrole-3-carboxylate;ethyl 4-bromo-2-(bromomethyl)-1,5-bis(4-fluorophenyl)pyrrole-3-carboxylate?
The InChIKey is BMYFZKMDTQGCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Br2F2NO2.C20H17F2NO2/c1-2-27-20(26)17-16(11-21)25(15-9-7-14(24)8-10-15)19(18(17)22)12-3-5-13(23)6-4-12;1-3-25-20(24)18-12-19(14-4-6-15(21)7-5-14)23(13(18)2)17-10-8-16(22)9-11-17/h3-10H,2,11H2,1H3;4-12H,3H2,1-2H3.
What are the key properties of ethyl 1,5-bis(4-fluorophenyl)-2-methylpyrrole-3-carboxylate;ethyl 4-bromo-2-(bromomethyl)-1,5-bis(4-fluorophenyl)pyrrole-3-carboxylate?
ethyl 1,5-bis(4-fluorophenyl)-2-methylpyrrole-3-carboxylate;ethyl 4-bromo-2-(bromomethyl)-1,5-bis(4-fluorophenyl)pyrrole-3-carboxylate has a molecular weight of 840.51 g/mol, XLogP of 11.16, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,5-bis(4-fluorophenyl)-2-methylpyrrole-3-carboxylate;ethyl 4-bromo-2-(bromomethyl)-1,5-bis(4-fluorophenyl)pyrrole-3-carboxylate is sourced from PubChem (CID 157399253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).