ethyl 5-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]-2-phenylpyrrole-3-carboxylate

C22H20F3NO2 — CID 18723615

IUPACethyl 5-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]-2-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(-c2cc(C)cc(C(F)(F)F)c2)c1-c1ccccc1
InChIInChI=1S/C22H20F3NO2/c1-4-28-21(27)19-12-15(3)26(20(19)16-8-6-5-7-9-16)18-11-14(2)10-17(13-18)22(23,24)25/h5-13H,4H2,1-3H3
InChIKeyXEDSPDGCVKPDKY-UHFFFAOYSA-N
MW387.40 g/mol
LogP5.96
Rot. Bonds4

About ethyl 5-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]-2-phenylpyrrole-3-carboxylate

ethyl 5-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]-2-phenylpyrrole-3-carboxylate (PubChem CID 18723615) has the molecular formula C22H20F3NO2 and a molecular weight of 387.40 g/mol. Its IUPAC name is ethyl 5-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]-2-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]-2-phenylpyrrole-3-carboxylate
PubChem CID18723615
Molecular FormulaC22H20F3NO2
Molecular Weight387.40 g/mol
Exact Mass387.14
IUPAC Nameethyl 5-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]-2-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(-c2cc(C)cc(C(F)(F)F)c2)c1-c1ccccc1
InChIInChI=1S/C22H20F3NO2/c1-4-28-21(27)19-12-15(3)26(20(19)16-8-6-5-7-9-16)18-11-14(2)10-17(13-18)22(23,24)25/h5-13H,4H2,1-3H3
InChIKeyXEDSPDGCVKPDKY-UHFFFAOYSA-N
XLogP5.96
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.40
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]-2-phenylpyrrole-3-carboxylate?
The IUPAC name of ethyl 5-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]-2-phenylpyrrole-3-carboxylate (CID 18723615) is ethyl 5-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]-2-phenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]-2-phenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]-2-phenylpyrrole-3-carboxylate is CCOC(=O)c1cc(C)n(-c2cc(C)cc(C(F)(F)F)c2)c1-c1ccccc1.
What is the InChIKey of ethyl 5-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]-2-phenylpyrrole-3-carboxylate?
The InChIKey is XEDSPDGCVKPDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO2/c1-4-28-21(27)19-12-15(3)26(20(19)16-8-6-5-7-9-16)18-11-14(2)10-17(13-18)22(23,24)25/h5-13H,4H2,1-3H3.
What are the key properties of ethyl 5-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]-2-phenylpyrrole-3-carboxylate?
ethyl 5-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]-2-phenylpyrrole-3-carboxylate has a molecular weight of 387.40 g/mol, XLogP of 5.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]-2-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 18723615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).