2-(3,4-diacetyl-2,5-dimethylpyrrol-1-yl)-1-phenylethanone

C18H19NO3 — CID 804713

IUPAC2-(3,4-diacetyl-2,5-dimethylpyrrol-1-yl)-1-phenylethanone
SMILESCC(=O)c1c(C(C)=O)c(C)n(CC(=O)c2ccccc2)c1C
InChIInChI=1S/C18H19NO3/c1-11-17(13(3)20)18(14(4)21)12(2)19(11)10-16(22)15-8-6-5-7-9-15/h5-9H,10H2,1-4H3
InChIKeyBPIXWEARKBFEIP-UHFFFAOYSA-N
MW297.35 g/mol
LogP3.39
Rot. Bonds5

About 2-(3,4-diacetyl-2,5-dimethylpyrrol-1-yl)-1-phenylethanone

2-(3,4-diacetyl-2,5-dimethylpyrrol-1-yl)-1-phenylethanone (PubChem CID 804713) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 2-(3,4-diacetyl-2,5-dimethylpyrrol-1-yl)-1-phenylethanone.

Molecular Properties

Compound Name2-(3,4-diacetyl-2,5-dimethylpyrrol-1-yl)-1-phenylethanone
PubChem CID804713
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name2-(3,4-diacetyl-2,5-dimethylpyrrol-1-yl)-1-phenylethanone
SMILESCC(=O)c1c(C(C)=O)c(C)n(CC(=O)c2ccccc2)c1C
InChIInChI=1S/C18H19NO3/c1-11-17(13(3)20)18(14(4)21)12(2)19(11)10-16(22)15-8-6-5-7-9-15/h5-9H,10H2,1-4H3
InChIKeyBPIXWEARKBFEIP-UHFFFAOYSA-N
XLogP3.39
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-acetyl-2,4-dimethyl-5-phenylpyrrol-1-yl)acetic acid
CID 15877242
4-chloro-6-methyl-2-oxo-1-phenacylpyridine-3-carboxylic acid
CID 150169813
1-(cyclotetradecaheptaenyl)ethanone
CID 90871438
(E)-3,4-dimethyl-1,6-diphenylhex-3-ene-1,6-dione
CID 175490390
1-phenyl-2-(3,4,5-trimethylimidazol-3-ium-1-yl)ethanone chloride
CID 87585016
1-(4-acetyl-1-benzhydryl-2,5-dimethylpyrrol-3-yl)ethanone
CID 2984760
1-phenyl(111C)propan-1-one
CID 11159350
1-(5-benzoyl-1,2,4-trimethylpyrrol-3-yl)ethanone
CID 18719873
erbium;1-phenylbutane-1,3-dione
CID 175058632
1-phenyl-2-(1,2,4-triazol-4-yl)ethanone
CID 15459293
potassium 1-phenylethanone
CID 19980201
acetic acid;1-phenylethanone
CID 159392478

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-diacetyl-2,5-dimethylpyrrol-1-yl)-1-phenylethanone?
The IUPAC name of 2-(3,4-diacetyl-2,5-dimethylpyrrol-1-yl)-1-phenylethanone (CID 804713) is 2-(3,4-diacetyl-2,5-dimethylpyrrol-1-yl)-1-phenylethanone.
What is the SMILES notation for 2-(3,4-diacetyl-2,5-dimethylpyrrol-1-yl)-1-phenylethanone?
The canonical SMILES for 2-(3,4-diacetyl-2,5-dimethylpyrrol-1-yl)-1-phenylethanone is CC(=O)c1c(C(C)=O)c(C)n(CC(=O)c2ccccc2)c1C.
What is the InChIKey of 2-(3,4-diacetyl-2,5-dimethylpyrrol-1-yl)-1-phenylethanone?
The InChIKey is BPIXWEARKBFEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-11-17(13(3)20)18(14(4)21)12(2)19(11)10-16(22)15-8-6-5-7-9-15/h5-9H,10H2,1-4H3.
What are the key properties of 2-(3,4-diacetyl-2,5-dimethylpyrrol-1-yl)-1-phenylethanone?
2-(3,4-diacetyl-2,5-dimethylpyrrol-1-yl)-1-phenylethanone has a molecular weight of 297.35 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-diacetyl-2,5-dimethylpyrrol-1-yl)-1-phenylethanone is sourced from PubChem (CID 804713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).