ethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methylpyrrole-2-carboxylate

C21H19ClFNO2 — CID 86711819

IUPACethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2F)c(C)cn1Cc1ccccc1
InChIInChI=1S/C21H19ClFNO2/c1-3-26-21(25)20-19(17-10-9-16(22)11-18(17)23)14(2)12-24(20)13-15-7-5-4-6-8-15/h4-12H,3,13H2,1-2H3
InChIKeyCPQMWPWSVJOYSO-UHFFFAOYSA-N
MW371.84 g/mol
LogP5.48
Rot. Bonds5

About ethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methylpyrrole-2-carboxylate

ethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methylpyrrole-2-carboxylate (PubChem CID 86711819) has the molecular formula C21H19ClFNO2 and a molecular weight of 371.84 g/mol. Its IUPAC name is ethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methylpyrrole-2-carboxylate
PubChem CID86711819
Molecular FormulaC21H19ClFNO2
Molecular Weight371.84 g/mol
Exact Mass371.11
IUPAC Nameethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2F)c(C)cn1Cc1ccccc1
InChIInChI=1S/C21H19ClFNO2/c1-3-26-21(25)20-19(17-10-9-16(22)11-18(17)23)14(2)12-24(20)13-15-7-5-4-6-8-15/h4-12H,3,13H2,1-2H3
InChIKeyCPQMWPWSVJOYSO-UHFFFAOYSA-N
XLogP5.48
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.84
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methylpyrrole-2-carboxylate?
The IUPAC name of ethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methylpyrrole-2-carboxylate (CID 86711819) is ethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methylpyrrole-2-carboxylate is CCOC(=O)c1c(-c2ccc(Cl)cc2F)c(C)cn1Cc1ccccc1.
What is the InChIKey of ethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methylpyrrole-2-carboxylate?
The InChIKey is CPQMWPWSVJOYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFNO2/c1-3-26-21(25)20-19(17-10-9-16(22)11-18(17)23)14(2)12-24(20)13-15-7-5-4-6-8-15/h4-12H,3,13H2,1-2H3.
What are the key properties of ethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methylpyrrole-2-carboxylate?
ethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methylpyrrole-2-carboxylate has a molecular weight of 371.84 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methylpyrrole-2-carboxylate is sourced from PubChem (CID 86711819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).