ethyl 5-methyl-4-[2-[4-(trifluoromethyl)phenyl]acetyl]-1H-pyrrole-2-carboxylate

C17H16F3NO3 — CID 57435126

IUPACethyl 5-methyl-4-[2-[4-(trifluoromethyl)phenyl]acetyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(C(=O)Cc2ccc(C(F)(F)F)cc2)c(C)[nH]1
InChIInChI=1S/C17H16F3NO3/c1-3-24-16(23)14-9-13(10(2)21-14)15(22)8-11-4-6-12(7-5-11)17(18,19)20/h4-7,9,21H,3,8H2,1-2H3
InChIKeyQQSHCWXOYNYHIY-UHFFFAOYSA-N
MW339.31 g/mol
LogP3.94
Rot. Bonds5

About ethyl 5-methyl-4-[2-[4-(trifluoromethyl)phenyl]acetyl]-1H-pyrrole-2-carboxylate

ethyl 5-methyl-4-[2-[4-(trifluoromethyl)phenyl]acetyl]-1H-pyrrole-2-carboxylate (PubChem CID 57435126) has the molecular formula C17H16F3NO3 and a molecular weight of 339.31 g/mol. Its IUPAC name is ethyl 5-methyl-4-[2-[4-(trifluoromethyl)phenyl]acetyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4-[2-[4-(trifluoromethyl)phenyl]acetyl]-1H-pyrrole-2-carboxylate
PubChem CID57435126
Molecular FormulaC17H16F3NO3
Molecular Weight339.31 g/mol
Exact Mass339.11
IUPAC Nameethyl 5-methyl-4-[2-[4-(trifluoromethyl)phenyl]acetyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(C(=O)Cc2ccc(C(F)(F)F)cc2)c(C)[nH]1
InChIInChI=1S/C17H16F3NO3/c1-3-24-16(23)14-9-13(10(2)21-14)15(22)8-11-4-6-12(7-5-11)17(18,19)20/h4-7,9,21H,3,8H2,1-2H3
InChIKeyQQSHCWXOYNYHIY-UHFFFAOYSA-N
XLogP3.94
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4-[2-[4-(trifluoromethyl)phenyl]acetyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 5-methyl-4-[2-[4-(trifluoromethyl)phenyl]acetyl]-1H-pyrrole-2-carboxylate (CID 57435126) is ethyl 5-methyl-4-[2-[4-(trifluoromethyl)phenyl]acetyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4-[2-[4-(trifluoromethyl)phenyl]acetyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 5-methyl-4-[2-[4-(trifluoromethyl)phenyl]acetyl]-1H-pyrrole-2-carboxylate is CCOC(=O)c1cc(C(=O)Cc2ccc(C(F)(F)F)cc2)c(C)[nH]1.
What is the InChIKey of ethyl 5-methyl-4-[2-[4-(trifluoromethyl)phenyl]acetyl]-1H-pyrrole-2-carboxylate?
The InChIKey is QQSHCWXOYNYHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO3/c1-3-24-16(23)14-9-13(10(2)21-14)15(22)8-11-4-6-12(7-5-11)17(18,19)20/h4-7,9,21H,3,8H2,1-2H3.
What are the key properties of ethyl 5-methyl-4-[2-[4-(trifluoromethyl)phenyl]acetyl]-1H-pyrrole-2-carboxylate?
ethyl 5-methyl-4-[2-[4-(trifluoromethyl)phenyl]acetyl]-1H-pyrrole-2-carboxylate has a molecular weight of 339.31 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-4-[2-[4-(trifluoromethyl)phenyl]acetyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 57435126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).