1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(4-ethylphenoxy)ethanone

C20H27NO2 — CID 110656181

IUPAC1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(4-ethylphenoxy)ethanone
SMILESCCc1ccc(OCC(=O)c2cc(C)n(C(C)(C)C)c2C)cc1
InChIInChI=1S/C20H27NO2/c1-7-16-8-10-17(11-9-16)23-13-19(22)18-12-14(2)21(15(18)3)20(4,5)6/h8-12H,7,13H2,1-6H3
InChIKeyZRIILGAUPNTJRB-UHFFFAOYSA-N
MW313.44 g/mol
LogP4.68
Rot. Bonds5

About 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(4-ethylphenoxy)ethanone

1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(4-ethylphenoxy)ethanone (PubChem CID 110656181) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(4-ethylphenoxy)ethanone.

Molecular Properties

Compound Name1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(4-ethylphenoxy)ethanone
PubChem CID110656181
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Name1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(4-ethylphenoxy)ethanone
SMILESCCc1ccc(OCC(=O)c2cc(C)n(C(C)(C)C)c2C)cc1
InChIInChI=1S/C20H27NO2/c1-7-16-8-10-17(11-9-16)23-13-19(22)18-12-14(2)21(15(18)3)20(4,5)6/h8-12H,7,13H2,1-6H3
InChIKeyZRIILGAUPNTJRB-UHFFFAOYSA-N
XLogP4.68
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(2-ethylphenoxy)ethanone
CID 110656179
1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(2-chloro-5-methylphenoxy)ethanone
CID 110656212
1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[2-(4-methoxyphenyl)ethylamino]ethanone
CID 110654209
2-[4-(hydroxymethyl)phenoxy]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 60623742
[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-ethylphenoxy)acetate
CID 7844764
1-(5-ethyl-2,4-dihydroxyphenyl)-2-(4-ethylphenoxy)ethanone
CID 886154
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 2-(4-ethylphenoxy)acetate
CID 9272657
4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]benzaldehyde
CID 60625346
2-(4-acetylphenoxy)-1-(2,5-dimethyl-1-propylpyrrol-3-yl)ethanone
CID 112781190
1-(4-ethylphenoxy)propan-2-one
CID 21325379
1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 7263130
1-[4-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethoxy]phenyl]propan-1-one
CID 7788187

Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(4-ethylphenoxy)ethanone?
The IUPAC name of 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(4-ethylphenoxy)ethanone (CID 110656181) is 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(4-ethylphenoxy)ethanone.
What is the SMILES notation for 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(4-ethylphenoxy)ethanone?
The canonical SMILES for 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(4-ethylphenoxy)ethanone is CCc1ccc(OCC(=O)c2cc(C)n(C(C)(C)C)c2C)cc1.
What is the InChIKey of 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(4-ethylphenoxy)ethanone?
The InChIKey is ZRIILGAUPNTJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2/c1-7-16-8-10-17(11-9-16)23-13-19(22)18-12-14(2)21(15(18)3)20(4,5)6/h8-12H,7,13H2,1-6H3.
What are the key properties of 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(4-ethylphenoxy)ethanone?
1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(4-ethylphenoxy)ethanone has a molecular weight of 313.44 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(4-ethylphenoxy)ethanone is sourced from PubChem (CID 110656181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).