ethyl 2-methyl-4-oxo-5-[[2-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxylate

C16H14F3NO3 — CID 7895066

IUPACethyl 2-methyl-4-oxo-5-[[2-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(C)N=C(Cc2ccccc2C(F)(F)F)C1=O
InChIInChI=1S/C16H14F3NO3/c1-3-23-15(22)13-9(2)20-12(14(13)21)8-10-6-4-5-7-11(10)16(17,18)19/h4-7H,3,8H2,1-2H3
InChIKeyUKRRYPPALPAXKB-UHFFFAOYSA-N
MW325.29 g/mol
LogP3.11
Rot. Bonds4

About ethyl 2-methyl-4-oxo-5-[[2-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxylate

ethyl 2-methyl-4-oxo-5-[[2-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxylate (PubChem CID 7895066) has the molecular formula C16H14F3NO3 and a molecular weight of 325.29 g/mol. Its IUPAC name is ethyl 2-methyl-4-oxo-5-[[2-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-4-oxo-5-[[2-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxylate
PubChem CID7895066
Molecular FormulaC16H14F3NO3
Molecular Weight325.29 g/mol
Exact Mass325.09
IUPAC Nameethyl 2-methyl-4-oxo-5-[[2-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(C)N=C(Cc2ccccc2C(F)(F)F)C1=O
InChIInChI=1S/C16H14F3NO3/c1-3-23-15(22)13-9(2)20-12(14(13)21)8-10-6-4-5-7-11(10)16(17,18)19/h4-7H,3,8H2,1-2H3
InChIKeyUKRRYPPALPAXKB-UHFFFAOYSA-N
XLogP3.11
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-4-oxo-5-[[2-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxylate?
The IUPAC name of ethyl 2-methyl-4-oxo-5-[[2-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxylate (CID 7895066) is ethyl 2-methyl-4-oxo-5-[[2-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-4-oxo-5-[[2-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-4-oxo-5-[[2-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxylate is CCOC(=O)C1=C(C)N=C(Cc2ccccc2C(F)(F)F)C1=O.
What is the InChIKey of ethyl 2-methyl-4-oxo-5-[[2-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxylate?
The InChIKey is UKRRYPPALPAXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO3/c1-3-23-15(22)13-9(2)20-12(14(13)21)8-10-6-4-5-7-11(10)16(17,18)19/h4-7H,3,8H2,1-2H3.
What are the key properties of ethyl 2-methyl-4-oxo-5-[[2-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxylate?
ethyl 2-methyl-4-oxo-5-[[2-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxylate has a molecular weight of 325.29 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-4-oxo-5-[[2-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxylate is sourced from PubChem (CID 7895066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).