ethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate

C22H18ClF4NO2 — CID 86711821

IUPACethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2F)c(C)c(C(F)(F)F)n1Cc1ccccc1
InChIInChI=1S/C22H18ClF4NO2/c1-3-30-21(29)19-18(16-10-9-15(23)11-17(16)24)13(2)20(22(25,26)27)28(19)12-14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3
InChIKeyYVVHJWBKXDSPAI-UHFFFAOYSA-N
MW439.84 g/mol
LogP6.50
Rot. Bonds5

About ethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate

ethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate (PubChem CID 86711821) has the molecular formula C22H18ClF4NO2 and a molecular weight of 439.84 g/mol. Its IUPAC name is ethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate
PubChem CID86711821
Molecular FormulaC22H18ClF4NO2
Molecular Weight439.84 g/mol
Exact Mass439.10
IUPAC Nameethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2F)c(C)c(C(F)(F)F)n1Cc1ccccc1
InChIInChI=1S/C22H18ClF4NO2/c1-3-30-21(29)19-18(16-10-9-15(23)11-17(16)24)13(2)20(22(25,26)27)28(19)12-14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3
InChIKeyYVVHJWBKXDSPAI-UHFFFAOYSA-N
XLogP6.50
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.84
LogP ≤ 56.50
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-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate (CID 86711821) is ethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate is CCOC(=O)c1c(-c2ccc(Cl)cc2F)c(C)c(C(F)(F)F)n1Cc1ccccc1.
What is the InChIKey of ethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate?
The InChIKey is YVVHJWBKXDSPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF4NO2/c1-3-30-21(29)19-18(16-10-9-15(23)11-17(16)24)13(2)20(22(25,26)27)28(19)12-14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3.
What are the key properties of ethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate?
ethyl 1-benzyl-3-(4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate has a molecular weight of 439.84 g/mol, XLogP of 6.50, 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-methyl-5-(trifluoromethyl)pyrrole-2-carboxylate is sourced from PubChem (CID 86711821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).