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

C24H25NO3 — CID 23331771

IUPAC[2-(3-benzoyl-2,5-dimethylpyrrol-1-yl)-1-phenylpropyl] acetate
SMILESCC(=O)OC(c1ccccc1)C(C)n1c(C)cc(C(=O)c2ccccc2)c1C
InChIInChI=1S/C24H25NO3/c1-16-15-22(23(27)20-11-7-5-8-12-20)17(2)25(16)18(3)24(28-19(4)26)21-13-9-6-10-14-21/h5-15,18,24H,1-4H3
InChIKeyMRJPWHHUQPLYMZ-UHFFFAOYSA-N
MW375.47 g/mol
LogP5.20
Rot. Bonds6

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

[2-(3-benzoyl-2,5-dimethylpyrrol-1-yl)-1-phenylpropyl] acetate (PubChem CID 23331771) has the molecular formula C24H25NO3 and a molecular weight of 375.47 g/mol. Its IUPAC name is [2-(3-benzoyl-2,5-dimethylpyrrol-1-yl)-1-phenylpropyl] acetate.

Molecular Properties

Compound Name[2-(3-benzoyl-2,5-dimethylpyrrol-1-yl)-1-phenylpropyl] acetate
PubChem CID23331771
Molecular FormulaC24H25NO3
Molecular Weight375.47 g/mol
Exact Mass375.18
IUPAC Name[2-(3-benzoyl-2,5-dimethylpyrrol-1-yl)-1-phenylpropyl] acetate
SMILESCC(=O)OC(c1ccccc1)C(C)n1c(C)cc(C(=O)c2ccccc2)c1C
InChIInChI=1S/C24H25NO3/c1-16-15-22(23(27)20-11-7-5-8-12-20)17(2)25(16)18(3)24(28-19(4)26)21-13-9-6-10-14-21/h5-15,18,24H,1-4H3
InChIKeyMRJPWHHUQPLYMZ-UHFFFAOYSA-N
XLogP5.20
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.47
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-benzoyl-2,5-dimethylpyrrol-1-yl)-4-methylpentyl] acetate
CID 54148191
(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-methyl-3-oxo-1-phenylpropyl) acetate
CID 122223707
[1-(2-hydroxybutyl)-2,5-dimethylpyrrol-3-yl]-phenylmethanone
CID 23331734
(1-acetyloxy-1-phenylpropan-2-yl)-trimethylazanium
CID 24833445
(2-bromo-1,2-diphenylethyl) acetate
CID 13129278
[(1R,2S)-2-(methylamino)-1-phenylpropyl] benzoate
CID 162818343
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
[(1R,2S)-1-(4-fluorophenyl)-2-(methylamino)-3-oxo-3-phenylpropyl] acetate
CID 914632
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (2R)-2-hydroxy-2-phenylacetate
CID 7821351
[1-(1,1-dimethoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-thiophen-2-ylmethanone
CID 23331800

Frequently Asked Questions

What is the IUPAC name of [2-(3-benzoyl-2,5-dimethylpyrrol-1-yl)-1-phenylpropyl] acetate?
The IUPAC name of [2-(3-benzoyl-2,5-dimethylpyrrol-1-yl)-1-phenylpropyl] acetate (CID 23331771) is [2-(3-benzoyl-2,5-dimethylpyrrol-1-yl)-1-phenylpropyl] acetate.
What is the SMILES notation for [2-(3-benzoyl-2,5-dimethylpyrrol-1-yl)-1-phenylpropyl] acetate?
The canonical SMILES for [2-(3-benzoyl-2,5-dimethylpyrrol-1-yl)-1-phenylpropyl] acetate is CC(=O)OC(c1ccccc1)C(C)n1c(C)cc(C(=O)c2ccccc2)c1C.
What is the InChIKey of [2-(3-benzoyl-2,5-dimethylpyrrol-1-yl)-1-phenylpropyl] acetate?
The InChIKey is MRJPWHHUQPLYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO3/c1-16-15-22(23(27)20-11-7-5-8-12-20)17(2)25(16)18(3)24(28-19(4)26)21-13-9-6-10-14-21/h5-15,18,24H,1-4H3.
What are the key properties of [2-(3-benzoyl-2,5-dimethylpyrrol-1-yl)-1-phenylpropyl] acetate?
[2-(3-benzoyl-2,5-dimethylpyrrol-1-yl)-1-phenylpropyl] acetate has a molecular weight of 375.47 g/mol, XLogP of 5.20, 6 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)-1-phenylpropyl] acetate is sourced from PubChem (CID 23331771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).