ethyl 1-(4-bromophenyl)-4-(4-fluorophenyl)-2-methyl-5-(morpholin-4-ylmethyl)pyrrole-3-carboxylate

C25H26BrFN2O3 — CID 10649089

IUPACethyl 1-(4-bromophenyl)-4-(4-fluorophenyl)-2-methyl-5-(morpholin-4-ylmethyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)c(CN2CCOCC2)n(-c2ccc(Br)cc2)c1C
InChIInChI=1S/C25H26BrFN2O3/c1-3-32-25(30)23-17(2)29(21-10-6-19(26)7-11-21)22(16-28-12-14-31-15-13-28)24(23)18-4-8-20(27)9-5-18/h4-11H,3,12-16H2,1-2H3
InChIKeyCFWSKIZMYLUMMJ-UHFFFAOYSA-N
MW501.40 g/mol
LogP5.36
Rot. Bonds6

About ethyl 1-(4-bromophenyl)-4-(4-fluorophenyl)-2-methyl-5-(morpholin-4-ylmethyl)pyrrole-3-carboxylate

ethyl 1-(4-bromophenyl)-4-(4-fluorophenyl)-2-methyl-5-(morpholin-4-ylmethyl)pyrrole-3-carboxylate (PubChem CID 10649089) has the molecular formula C25H26BrFN2O3 and a molecular weight of 501.40 g/mol. Its IUPAC name is ethyl 1-(4-bromophenyl)-4-(4-fluorophenyl)-2-methyl-5-(morpholin-4-ylmethyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-bromophenyl)-4-(4-fluorophenyl)-2-methyl-5-(morpholin-4-ylmethyl)pyrrole-3-carboxylate
PubChem CID10649089
Molecular FormulaC25H26BrFN2O3
Molecular Weight501.40 g/mol
Exact Mass500.11
IUPAC Nameethyl 1-(4-bromophenyl)-4-(4-fluorophenyl)-2-methyl-5-(morpholin-4-ylmethyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)c(CN2CCOCC2)n(-c2ccc(Br)cc2)c1C
InChIInChI=1S/C25H26BrFN2O3/c1-3-32-25(30)23-17(2)29(21-10-6-19(26)7-11-21)22(16-28-12-14-31-15-13-28)24(23)18-4-8-20(27)9-5-18/h4-11H,3,12-16H2,1-2H3
InChIKeyCFWSKIZMYLUMMJ-UHFFFAOYSA-N
XLogP5.36
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.40
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-bromophenyl)-4-(4-fluorophenyl)-2-methyl-5-(morpholin-4-ylmethyl)pyrrole-3-carboxylate?
The IUPAC name of ethyl 1-(4-bromophenyl)-4-(4-fluorophenyl)-2-methyl-5-(morpholin-4-ylmethyl)pyrrole-3-carboxylate (CID 10649089) is ethyl 1-(4-bromophenyl)-4-(4-fluorophenyl)-2-methyl-5-(morpholin-4-ylmethyl)pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-bromophenyl)-4-(4-fluorophenyl)-2-methyl-5-(morpholin-4-ylmethyl)pyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-(4-bromophenyl)-4-(4-fluorophenyl)-2-methyl-5-(morpholin-4-ylmethyl)pyrrole-3-carboxylate is CCOC(=O)c1c(-c2ccc(F)cc2)c(CN2CCOCC2)n(-c2ccc(Br)cc2)c1C.
What is the InChIKey of ethyl 1-(4-bromophenyl)-4-(4-fluorophenyl)-2-methyl-5-(morpholin-4-ylmethyl)pyrrole-3-carboxylate?
The InChIKey is CFWSKIZMYLUMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrFN2O3/c1-3-32-25(30)23-17(2)29(21-10-6-19(26)7-11-21)22(16-28-12-14-31-15-13-28)24(23)18-4-8-20(27)9-5-18/h4-11H,3,12-16H2,1-2H3.
What are the key properties of ethyl 1-(4-bromophenyl)-4-(4-fluorophenyl)-2-methyl-5-(morpholin-4-ylmethyl)pyrrole-3-carboxylate?
ethyl 1-(4-bromophenyl)-4-(4-fluorophenyl)-2-methyl-5-(morpholin-4-ylmethyl)pyrrole-3-carboxylate has a molecular weight of 501.40 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-bromophenyl)-4-(4-fluorophenyl)-2-methyl-5-(morpholin-4-ylmethyl)pyrrole-3-carboxylate is sourced from PubChem (CID 10649089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).