1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone

C23H22F3NO3 — CID 7263130

IUPAC1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
SMILESCCOc1ccc(-n2c(C)cc(C(=O)COc3ccc(C(F)(F)F)cc3)c2C)cc1
InChIInChI=1S/C23H22F3NO3/c1-4-29-19-11-7-18(8-12-19)27-15(2)13-21(16(27)3)22(28)14-30-20-9-5-17(6-10-20)23(24,25)26/h5-13H,4,14H2,1-3H3
InChIKeyHQASHQNNUCZAHN-UHFFFAOYSA-N
MW417.43 g/mol
LogP5.77
Rot. Bonds7

About 1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone

1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone (PubChem CID 7263130) has the molecular formula C23H22F3NO3 and a molecular weight of 417.43 g/mol. Its IUPAC name is 1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone.

Molecular Properties

Compound Name1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
PubChem CID7263130
Molecular FormulaC23H22F3NO3
Molecular Weight417.43 g/mol
Exact Mass417.16
IUPAC Name1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
SMILESCCOc1ccc(-n2c(C)cc(C(=O)COc3ccc(C(F)(F)F)cc3)c2C)cc1
InChIInChI=1S/C23H22F3NO3/c1-4-29-19-11-7-18(8-12-19)27-15(2)13-21(16(27)3)22(28)14-30-20-9-5-17(6-10-20)23(24,25)26/h5-13H,4,14H2,1-3H3
InChIKeyHQASHQNNUCZAHN-UHFFFAOYSA-N
XLogP5.77
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.43
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-fluorophenoxy)ethanone
CID 110656353
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(3-ethoxyphenoxy)ethanone
CID 110656317
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-methoxyphenoxy)ethanone
CID 110656356
1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-(4-methylsulfonylphenoxy)ethanone
CID 55358864
2-(3,5-dichlorophenoxy)-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 7262906
[2-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-hydroxybenzoate
CID 7890141
methyl 4-[3-[2-(4-acetylphenoxy)acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 26218022
[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-ethylphenoxy)acetate
CID 7844764
[2-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
CID 7727203
1-(4-ethoxyphenyl)-2,5-dimethyl-N-phosphonatopyrrole-3-carboxamide
CID 7689761
4-[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzamide
CID 7931311
[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-phenoxyacetate
CID 4691048

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone?
The IUPAC name of 1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone (CID 7263130) is 1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone.
What is the SMILES notation for 1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone?
The canonical SMILES for 1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone is CCOc1ccc(-n2c(C)cc(C(=O)COc3ccc(C(F)(F)F)cc3)c2C)cc1.
What is the InChIKey of 1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone?
The InChIKey is HQASHQNNUCZAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO3/c1-4-29-19-11-7-18(8-12-19)27-15(2)13-21(16(27)3)22(28)14-30-20-9-5-17(6-10-20)23(24,25)26/h5-13H,4,14H2,1-3H3.
What are the key properties of 1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone?
1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone has a molecular weight of 417.43 g/mol, XLogP of 5.77, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone is sourced from PubChem (CID 7263130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).