1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-(2,3,6-trimethylphenoxy)ethanone

C20H27NO2 — CID 110656134

IUPAC1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-(2,3,6-trimethylphenoxy)ethanone
SMILESCc1ccc(C)c(OCC(=O)c2cc(C)n(C(C)C)c2C)c1C
InChIInChI=1S/C20H27NO2/c1-12(2)21-15(5)10-18(17(21)7)19(22)11-23-20-14(4)9-8-13(3)16(20)6/h8-10,12H,11H2,1-7H3
InChIKeyLLUCLIRNIPQFLU-UHFFFAOYSA-N
MW313.44 g/mol
LogP4.87
Rot. Bonds5

About 1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-(2,3,6-trimethylphenoxy)ethanone

1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-(2,3,6-trimethylphenoxy)ethanone (PubChem CID 110656134) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is 1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-(2,3,6-trimethylphenoxy)ethanone.

Molecular Properties

Compound Name1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-(2,3,6-trimethylphenoxy)ethanone
PubChem CID110656134
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Name1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-(2,3,6-trimethylphenoxy)ethanone
SMILESCc1ccc(C)c(OCC(=O)c2cc(C)n(C(C)C)c2C)c1C
InChIInChI=1S/C20H27NO2/c1-12(2)21-15(5)10-18(17(21)7)19(22)11-23-20-14(4)9-8-13(3)16(20)6/h8-10,12H,11H2,1-7H3
InChIKeyLLUCLIRNIPQFLU-UHFFFAOYSA-N
XLogP4.87
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 ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-(4-phenoxyphenoxy)ethanone
CID 110656150
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (2R)-2-hydroxy-2-phenylacetate
CID 7821351
2-(2-chloro-4-fluorophenoxy)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone
CID 110656156
6-chloro-7-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethoxy]-4-methylchromen-2-one
CID 4858827
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 2-hydroxybenzoate
CID 7797701
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
CID 46792855
1-(2-fluorophenyl)-2-(2,3,6-trimethylphenoxy)ethanone
CID 43801047
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8620643
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8507434
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7569974
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9388023
2-(3,5-dimethylanilino)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone
CID 110654067

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-(2,3,6-trimethylphenoxy)ethanone?
The IUPAC name of 1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-(2,3,6-trimethylphenoxy)ethanone (CID 110656134) is 1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-(2,3,6-trimethylphenoxy)ethanone.
What is the SMILES notation for 1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-(2,3,6-trimethylphenoxy)ethanone?
The canonical SMILES for 1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-(2,3,6-trimethylphenoxy)ethanone is Cc1ccc(C)c(OCC(=O)c2cc(C)n(C(C)C)c2C)c1C.
What is the InChIKey of 1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-(2,3,6-trimethylphenoxy)ethanone?
The InChIKey is LLUCLIRNIPQFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2/c1-12(2)21-15(5)10-18(17(21)7)19(22)11-23-20-14(4)9-8-13(3)16(20)6/h8-10,12H,11H2,1-7H3.
What are the key properties of 1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-(2,3,6-trimethylphenoxy)ethanone?
1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-(2,3,6-trimethylphenoxy)ethanone has a molecular weight of 313.44 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-(2,3,6-trimethylphenoxy)ethanone is sourced from PubChem (CID 110656134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).