ethyl 2-phenyl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxylate

C20H16F3NO3 — CID 170695775

IUPACethyl 2-phenyl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)[nH]c1-c1ccccc1
InChIInChI=1S/C20H16F3NO3/c1-2-26-19(25)16-12-17(24-18(16)14-6-4-3-5-7-14)13-8-10-15(11-9-13)27-20(21,22)23/h3-12,24H,2H2,1H3
InChIKeyQPGJYHWLDTUQOJ-UHFFFAOYSA-N
MW375.35 g/mol
LogP5.42
Rot. Bonds5

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

ethyl 2-phenyl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxylate (PubChem CID 170695775) has the molecular formula C20H16F3NO3 and a molecular weight of 375.35 g/mol. Its IUPAC name is ethyl 2-phenyl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-phenyl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxylate
PubChem CID170695775
Molecular FormulaC20H16F3NO3
Molecular Weight375.35 g/mol
Exact Mass375.11
IUPAC Nameethyl 2-phenyl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)[nH]c1-c1ccccc1
InChIInChI=1S/C20H16F3NO3/c1-2-26-19(25)16-12-17(24-18(16)14-6-4-3-5-7-14)13-8-10-15(11-9-13)27-20(21,22)23/h3-12,24H,2H2,1H3
InChIKeyQPGJYHWLDTUQOJ-UHFFFAOYSA-N
XLogP5.42
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.35
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 5-[4-(dimethylamino)phenyl]-2-phenyl-1H-pyrrole-3-carboxylate
CID 170695559
ethyl 2-(4-aminophenyl)-5-(4-tert-butylphenyl)-1H-pyrrole-3-carboxylate
CID 170695718
ethyl 2-(4-acetamidophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate
CID 170695733
N-[2-(4-methylpiperazin-1-yl)ethyl]-2-phenyl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide
CID 170695556
ethyl 2-(3-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate
CID 170695547
ethyl 4-oxo-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1H-quinoline-3-carboxylate
CID 67607592
ethyl 5-[4-(trifluoromethyl)phenyl]-2-(3,4,5-trimethoxyphenyl)-1H-pyrrole-3-carboxylate
CID 175986779
3-ethoxycarbonyl-2-[4-(trifluoromethoxy)phenyl]benzoic acid
CID 169449761
ethyl 5-[4-(4-ethoxycarbonyl-5-methyl-1H-pyrrol-2-yl)phenyl]-2-methyl-1H-pyrrole-3-carboxylate
CID 135021728
ethyl 2-cyclopropyl-5-phenyl-1H-pyrrole-3-carboxylate
CID 102028571
ethyl 4-(trifluoromethoxy)-2-[3-(trifluoromethoxy)phenyl]benzoate
CID 134633502
ethyl 2-methyl-4-(trifluoromethoxy)benzoate
CID 134541854

Frequently Asked Questions

What is the IUPAC name of ethyl 2-phenyl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2-phenyl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxylate (CID 170695775) is ethyl 2-phenyl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-phenyl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-phenyl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)[nH]c1-c1ccccc1.
What is the InChIKey of ethyl 2-phenyl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxylate?
The InChIKey is QPGJYHWLDTUQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO3/c1-2-26-19(25)16-12-17(24-18(16)14-6-4-3-5-7-14)13-8-10-15(11-9-13)27-20(21,22)23/h3-12,24H,2H2,1H3.
What are the key properties of ethyl 2-phenyl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxylate?
ethyl 2-phenyl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxylate has a molecular weight of 375.35 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-phenyl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 170695775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).