[2-(3-benzoyl-2,5-dimethylpyrrol-1-yl)-4-methylpentyl] acetate

C21H27NO3 — CID 54148191

IUPAC[2-(3-benzoyl-2,5-dimethylpyrrol-1-yl)-4-methylpentyl] acetate
SMILESCC(=O)OCC(CC(C)C)n1c(C)cc(C(=O)c2ccccc2)c1C
InChIInChI=1S/C21H27NO3/c1-14(2)11-19(13-25-17(5)23)22-15(3)12-20(16(22)4)21(24)18-9-7-6-8-10-18/h6-10,12,14,19H,11,13H2,1-5H3
InChIKeyOFVZEDCZUZHYNB-UHFFFAOYSA-N
MW341.45 g/mol
LogP4.49
Rot. Bonds7

About [2-(3-benzoyl-2,5-dimethylpyrrol-1-yl)-4-methylpentyl] acetate

[2-(3-benzoyl-2,5-dimethylpyrrol-1-yl)-4-methylpentyl] acetate (PubChem CID 54148191) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is [2-(3-benzoyl-2,5-dimethylpyrrol-1-yl)-4-methylpentyl] acetate.

Molecular Properties

Compound Name[2-(3-benzoyl-2,5-dimethylpyrrol-1-yl)-4-methylpentyl] acetate
PubChem CID54148191
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name[2-(3-benzoyl-2,5-dimethylpyrrol-1-yl)-4-methylpentyl] acetate
SMILESCC(=O)OCC(CC(C)C)n1c(C)cc(C(=O)c2ccccc2)c1C
InChIInChI=1S/C21H27NO3/c1-14(2)11-19(13-25-17(5)23)22-15(3)12-20(16(22)4)21(24)18-9-7-6-8-10-18/h6-10,12,14,19H,11,13H2,1-5H3
InChIKeyOFVZEDCZUZHYNB-UHFFFAOYSA-N
XLogP4.49
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-benzoyl-2,5-dimethylpyrrol-1-yl)-1-phenylpropyl] acetate
CID 23331771
(4-methylphenyl) 2-(3-benzoyl-2,5-dimethylpyrrol-1-yl)propanoate
CID 23331820
methyl 4-[2-(3-benzoyl-2,5-dimethylpyrrol-1-yl)propanoyloxy]benzoate
CID 23331815
2-methylpropyl acetate;toluene
CID 19602176
2-methylpropyl 2-benzoylbenzoate
CID 142743650
2-(3-benzoyl-2,5-dimethylpyrrol-1-yl)acetohydrazide
CID 23331712
[1-(2-hydroxybutyl)-2,5-dimethylpyrrol-3-yl]-phenylmethanone
CID 23331734
[(2S)-2-(2,5-dimethylpyrrol-1-yl)propyl] acetate
CID 22812933
diphenylmethanimine;ethyl acetate
CID 174383582
[(2S)-2-phenylpropyl] acetate
CID 10261650
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (2R)-2-hydroxy-2-phenylacetate
CID 7821351
(2-ethyl-4-methylpentyl) benzoate
CID 70180902

Frequently Asked Questions

What is the IUPAC name of [2-(3-benzoyl-2,5-dimethylpyrrol-1-yl)-4-methylpentyl] acetate?
The IUPAC name of [2-(3-benzoyl-2,5-dimethylpyrrol-1-yl)-4-methylpentyl] acetate (CID 54148191) is [2-(3-benzoyl-2,5-dimethylpyrrol-1-yl)-4-methylpentyl] acetate.
What is the SMILES notation for [2-(3-benzoyl-2,5-dimethylpyrrol-1-yl)-4-methylpentyl] acetate?
The canonical SMILES for [2-(3-benzoyl-2,5-dimethylpyrrol-1-yl)-4-methylpentyl] acetate is CC(=O)OCC(CC(C)C)n1c(C)cc(C(=O)c2ccccc2)c1C.
What is the InChIKey of [2-(3-benzoyl-2,5-dimethylpyrrol-1-yl)-4-methylpentyl] acetate?
The InChIKey is OFVZEDCZUZHYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c1-14(2)11-19(13-25-17(5)23)22-15(3)12-20(16(22)4)21(24)18-9-7-6-8-10-18/h6-10,12,14,19H,11,13H2,1-5H3.
What are the key properties of [2-(3-benzoyl-2,5-dimethylpyrrol-1-yl)-4-methylpentyl] acetate?
[2-(3-benzoyl-2,5-dimethylpyrrol-1-yl)-4-methylpentyl] acetate has a molecular weight of 341.45 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-benzoyl-2,5-dimethylpyrrol-1-yl)-4-methylpentyl] acetate is sourced from PubChem (CID 54148191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).