ethyl 4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate

C21H18F3NO3 — CID 175986809

IUPACethyl 4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c[nH]c(-c2ccc(C(F)(F)F)cc2)c1-c1ccc(OC)cc1
InChIInChI=1S/C21H18F3NO3/c1-3-28-20(26)17-12-25-19(14-4-8-15(9-5-14)21(22,23)24)18(17)13-6-10-16(27-2)11-7-13/h4-12,25H,3H2,1-2H3
InChIKeyMBNHKDGFTLMMLC-UHFFFAOYSA-N
MW389.37 g/mol
LogP5.55
Rot. Bonds5

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

ethyl 4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate (PubChem CID 175986809) has the molecular formula C21H18F3NO3 and a molecular weight of 389.37 g/mol. Its IUPAC name is ethyl 4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate
PubChem CID175986809
Molecular FormulaC21H18F3NO3
Molecular Weight389.37 g/mol
Exact Mass389.12
IUPAC Nameethyl 4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c[nH]c(-c2ccc(C(F)(F)F)cc2)c1-c1ccc(OC)cc1
InChIInChI=1S/C21H18F3NO3/c1-3-28-20(26)17-12-25-19(14-4-8-15(9-5-14)21(22,23)24)18(17)13-6-10-16(27-2)11-7-13/h4-12,25H,3H2,1-2H3
InChIKeyMBNHKDGFTLMMLC-UHFFFAOYSA-N
XLogP5.55
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.37
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

diethyl 3-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2,4-dicarboxylate
CID 122228258
ethyl 4-(3-cyanophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate
CID 175986795
ethyl 4-(3-methylsulfinylphenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate
CID 175986756
ethyl 4-(3-methoxyphenyl)-5-(4-methylsulfanylphenyl)-1H-pyrrole-3-carboxylate
CID 175986706
4-(3,4-dimethoxyphenyl)-N-ethyl-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide
CID 175986722
ethyl 4-(trifluoromethoxy)-2-[4-(trifluoromethyl)phenyl]benzoate
CID 134628857
ethyl 2,2-difluoro-2-[4-(4-methoxyphenyl)phenyl]acetate
CID 46220012
diethyl 5-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate
CID 102309661
ethyl 5-[4-(trifluoromethyl)phenyl]-2-(3,4,5-trimethoxyphenyl)-1H-pyrrole-3-carboxylate
CID 175986779
ethyl 2-amino-4-[4-(trifluoromethyl)phenyl]benzoate
CID 134624138
ethyl 2-fluoro-5-[4-(trifluoromethyl)phenyl]benzoate
CID 134628237
ethyl 2-(4-acetamidophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate
CID 170695733

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate (CID 175986809) is ethyl 4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c[nH]c(-c2ccc(C(F)(F)F)cc2)c1-c1ccc(OC)cc1.
What is the InChIKey of ethyl 4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate?
The InChIKey is MBNHKDGFTLMMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO3/c1-3-28-20(26)17-12-25-19(14-4-8-15(9-5-14)21(22,23)24)18(17)13-6-10-16(27-2)11-7-13/h4-12,25H,3H2,1-2H3.
What are the key properties of ethyl 4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate?
ethyl 4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate has a molecular weight of 389.37 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 175986809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).