ethyl 2,5-dimethyl-4-[2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxyacetyl]-1H-pyrrole-3-carboxylate

C21H20F3NO5 — CID 2424408

IUPACethyl 2,5-dimethyl-4-[2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxyacetyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)/C=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H20F3NO5/c1-4-29-20(28)19-13(3)25-12(2)18(19)16(26)11-30-17(27)9-8-14-6-5-7-15(10-14)21(22,23)24/h5-10,25H,4,11H2,1-3H3/b9-8+
InChIKeyMBOOKGUBHJGQFK-CMDGGOBGSA-N
MW423.39 g/mol
LogP4.27
Rot. Bonds7

About ethyl 2,5-dimethyl-4-[2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxyacetyl]-1H-pyrrole-3-carboxylate

ethyl 2,5-dimethyl-4-[2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxyacetyl]-1H-pyrrole-3-carboxylate (PubChem CID 2424408) has the molecular formula C21H20F3NO5 and a molecular weight of 423.39 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-4-[2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxyacetyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-4-[2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxyacetyl]-1H-pyrrole-3-carboxylate
PubChem CID2424408
Molecular FormulaC21H20F3NO5
Molecular Weight423.39 g/mol
Exact Mass423.13
IUPAC Nameethyl 2,5-dimethyl-4-[2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxyacetyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)/C=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H20F3NO5/c1-4-29-20(28)19-13(3)25-12(2)18(19)16(26)11-30-17(27)9-8-14-6-5-7-15(10-14)21(22,23)24/h5-10,25H,4,11H2,1-3H3/b9-8+
InChIKeyMBOOKGUBHJGQFK-CMDGGOBGSA-N
XLogP4.27
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.39
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-4-[2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxyacetyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,5-dimethyl-4-[2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxyacetyl]-1H-pyrrole-3-carboxylate (CID 2424408) is ethyl 2,5-dimethyl-4-[2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxyacetyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,5-dimethyl-4-[2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxyacetyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,5-dimethyl-4-[2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxyacetyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)/C=C/c1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 2,5-dimethyl-4-[2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxyacetyl]-1H-pyrrole-3-carboxylate?
The InChIKey is MBOOKGUBHJGQFK-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H20F3NO5/c1-4-29-20(28)19-13(3)25-12(2)18(19)16(26)11-30-17(27)9-8-14-6-5-7-15(10-14)21(22,23)24/h5-10,25H,4,11H2,1-3H3/b9-8+.
What are the key properties of ethyl 2,5-dimethyl-4-[2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxyacetyl]-1H-pyrrole-3-carboxylate?
ethyl 2,5-dimethyl-4-[2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxyacetyl]-1H-pyrrole-3-carboxylate has a molecular weight of 423.39 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-4-[2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxyacetyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 2424408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).