ethyl 5-[4-(trifluoromethyl)phenyl]-2-(3,4,5-trimethoxyphenyl)-1H-pyrrole-3-carboxylate

C23H22F3NO5 — CID 175986779

IUPACethyl 5-[4-(trifluoromethyl)phenyl]-2-(3,4,5-trimethoxyphenyl)-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)[nH]c1-c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C23H22F3NO5/c1-5-32-22(28)16-12-17(13-6-8-15(9-7-13)23(24,25)26)27-20(16)14-10-18(29-2)21(31-4)19(11-14)30-3/h6-12,27H,5H2,1-4H3
InChIKeyZYHDBLUMXUWQRC-UHFFFAOYSA-N
MW449.43 g/mol
LogP5.57
Rot. Bonds7

About ethyl 5-[4-(trifluoromethyl)phenyl]-2-(3,4,5-trimethoxyphenyl)-1H-pyrrole-3-carboxylate

ethyl 5-[4-(trifluoromethyl)phenyl]-2-(3,4,5-trimethoxyphenyl)-1H-pyrrole-3-carboxylate (PubChem CID 175986779) has the molecular formula C23H22F3NO5 and a molecular weight of 449.43 g/mol. Its IUPAC name is ethyl 5-[4-(trifluoromethyl)phenyl]-2-(3,4,5-trimethoxyphenyl)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-(trifluoromethyl)phenyl]-2-(3,4,5-trimethoxyphenyl)-1H-pyrrole-3-carboxylate
PubChem CID175986779
Molecular FormulaC23H22F3NO5
Molecular Weight449.43 g/mol
Exact Mass449.15
IUPAC Nameethyl 5-[4-(trifluoromethyl)phenyl]-2-(3,4,5-trimethoxyphenyl)-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)[nH]c1-c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C23H22F3NO5/c1-5-32-22(28)16-12-17(13-6-8-15(9-7-13)23(24,25)26)27-20(16)14-10-18(29-2)21(31-4)19(11-14)30-3/h6-12,27H,5H2,1-4H3
InChIKeyZYHDBLUMXUWQRC-UHFFFAOYSA-N
XLogP5.57
TPSA69.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.43
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(4-acetamidophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate
CID 170695733
ethyl 2-(3-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate
CID 170695547
ethyl 2-(4-aminophenyl)-5-(4-tert-butylphenyl)-1H-pyrrole-3-carboxylate
CID 170695718
ethyl 2-phenyl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxylate
CID 170695775
ethyl 2-hydroxy-4-(3,4,5-trimethoxyphenyl)benzoate
CID 51042654
ethyl 5-[4-(4-ethoxycarbonyl-5-methyl-1H-pyrrol-2-yl)phenyl]-2-methyl-1H-pyrrole-3-carboxylate
CID 135021728
2-methyl-5-[4-(3,4,5-trimethoxyphenyl)phenyl]-1H-pyrrole-3-carboxamide
CID 86299303
ethyl 2-amino-4-[4-(trifluoromethyl)phenyl]benzoate
CID 134624138
ethyl 2-fluoro-5-[4-(trifluoromethyl)phenyl]benzoate
CID 134628237
ethyl 2-methoxy-6-[4-(trifluoromethyl)phenyl]benzoate
CID 134627131
ethyl 5-[4-(dimethylamino)phenyl]-2-phenyl-1H-pyrrole-3-carboxylate
CID 170695559
ethyl 4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate
CID 175986809

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(trifluoromethyl)phenyl]-2-(3,4,5-trimethoxyphenyl)-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[4-(trifluoromethyl)phenyl]-2-(3,4,5-trimethoxyphenyl)-1H-pyrrole-3-carboxylate (CID 175986779) is ethyl 5-[4-(trifluoromethyl)phenyl]-2-(3,4,5-trimethoxyphenyl)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[4-(trifluoromethyl)phenyl]-2-(3,4,5-trimethoxyphenyl)-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[4-(trifluoromethyl)phenyl]-2-(3,4,5-trimethoxyphenyl)-1H-pyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)[nH]c1-c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of ethyl 5-[4-(trifluoromethyl)phenyl]-2-(3,4,5-trimethoxyphenyl)-1H-pyrrole-3-carboxylate?
The InChIKey is ZYHDBLUMXUWQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO5/c1-5-32-22(28)16-12-17(13-6-8-15(9-7-13)23(24,25)26)27-20(16)14-10-18(29-2)21(31-4)19(11-14)30-3/h6-12,27H,5H2,1-4H3.
What are the key properties of ethyl 5-[4-(trifluoromethyl)phenyl]-2-(3,4,5-trimethoxyphenyl)-1H-pyrrole-3-carboxylate?
ethyl 5-[4-(trifluoromethyl)phenyl]-2-(3,4,5-trimethoxyphenyl)-1H-pyrrole-3-carboxylate has a molecular weight of 449.43 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(trifluoromethyl)phenyl]-2-(3,4,5-trimethoxyphenyl)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 175986779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).