methyl 1-(4-bromophenyl)-4-(4-fluorophenyl)pyrrole-3-carboxylate

C18H13BrFNO2 — CID 175491396

IUPACmethyl 1-(4-bromophenyl)-4-(4-fluorophenyl)pyrrole-3-carboxylate
SMILESCOC(=O)c1cn(-c2ccc(Br)cc2)cc1-c1ccc(F)cc1
InChIInChI=1S/C18H13BrFNO2/c1-23-18(22)17-11-21(15-8-4-13(19)5-9-15)10-16(17)12-2-6-14(20)7-3-12/h2-11H,1H3
InChIKeyADPBKVLKSLMFOX-UHFFFAOYSA-N
MW374.21 g/mol
LogP4.83
Rot. Bonds3

About methyl 1-(4-bromophenyl)-4-(4-fluorophenyl)pyrrole-3-carboxylate

methyl 1-(4-bromophenyl)-4-(4-fluorophenyl)pyrrole-3-carboxylate (PubChem CID 175491396) has the molecular formula C18H13BrFNO2 and a molecular weight of 374.21 g/mol. Its IUPAC name is methyl 1-(4-bromophenyl)-4-(4-fluorophenyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-bromophenyl)-4-(4-fluorophenyl)pyrrole-3-carboxylate
PubChem CID175491396
Molecular FormulaC18H13BrFNO2
Molecular Weight374.21 g/mol
Exact Mass373.01
IUPAC Namemethyl 1-(4-bromophenyl)-4-(4-fluorophenyl)pyrrole-3-carboxylate
SMILESCOC(=O)c1cn(-c2ccc(Br)cc2)cc1-c1ccc(F)cc1
InChIInChI=1S/C18H13BrFNO2/c1-23-18(22)17-11-21(15-8-4-13(19)5-9-15)10-16(17)12-2-6-14(20)7-3-12/h2-11H,1H3
InChIKeyADPBKVLKSLMFOX-UHFFFAOYSA-N
XLogP4.83
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.21
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-bromophenyl)-4-(4-fluorophenyl)pyrrole-3-carboxylate?
The IUPAC name of methyl 1-(4-bromophenyl)-4-(4-fluorophenyl)pyrrole-3-carboxylate (CID 175491396) is methyl 1-(4-bromophenyl)-4-(4-fluorophenyl)pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(4-bromophenyl)-4-(4-fluorophenyl)pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(4-bromophenyl)-4-(4-fluorophenyl)pyrrole-3-carboxylate is COC(=O)c1cn(-c2ccc(Br)cc2)cc1-c1ccc(F)cc1.
What is the InChIKey of methyl 1-(4-bromophenyl)-4-(4-fluorophenyl)pyrrole-3-carboxylate?
The InChIKey is ADPBKVLKSLMFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrFNO2/c1-23-18(22)17-11-21(15-8-4-13(19)5-9-15)10-16(17)12-2-6-14(20)7-3-12/h2-11H,1H3.
What are the key properties of methyl 1-(4-bromophenyl)-4-(4-fluorophenyl)pyrrole-3-carboxylate?
methyl 1-(4-bromophenyl)-4-(4-fluorophenyl)pyrrole-3-carboxylate has a molecular weight of 374.21 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-bromophenyl)-4-(4-fluorophenyl)pyrrole-3-carboxylate is sourced from PubChem (CID 175491396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).