1-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]butan-1-one

C17H21NO2 — CID 123307506

IUPAC1-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]butan-1-one
SMILESCCCC(=O)c1cc(C)n(-c2ccccc2OC)c1C
InChIInChI=1S/C17H21NO2/c1-5-8-16(19)14-11-12(2)18(13(14)3)15-9-6-7-10-17(15)20-4/h6-7,9-11H,5,8H2,1-4H3
InChIKeyIRLQVVGCDUWHBM-UHFFFAOYSA-N
MW271.36 g/mol
LogP4.09
Rot. Bonds5

About 1-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]butan-1-one

1-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]butan-1-one (PubChem CID 123307506) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 1-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]butan-1-one.

Molecular Properties

Compound Name1-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]butan-1-one
PubChem CID123307506
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name1-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]butan-1-one
SMILESCCCC(=O)c1cc(C)n(-c2ccccc2OC)c1C
InChIInChI=1S/C17H21NO2/c1-5-8-16(19)14-11-12(2)18(13(14)3)15-9-6-7-10-17(15)20-4/h6-7,9-11H,5,8H2,1-4H3
InChIKeyIRLQVVGCDUWHBM-UHFFFAOYSA-N
XLogP4.09
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanol
CID 39247985
2-(2,3-dimethoxyphenoxy)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110656323
methyl 2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carboxylate
CID 94788727
2,5-dimethyl-1-(2-propan-2-yloxyphenyl)pyrrole-3-carboxylic acid
CID 82134559
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 16523381
1-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-methylmethanamine
CID 50850667
[2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxybenzoate
CID 7891367
1-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-2-pyrrolidin-1-ylethanone
CID 53355380
2-(2,3-dimethoxyphenoxy)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 110656344
2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 3471470
[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxybenzoate
CID 7891294
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[2-(2-methoxyphenyl)ethylamino]ethanone
CID 110654735

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]butan-1-one?
The IUPAC name of 1-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]butan-1-one (CID 123307506) is 1-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]butan-1-one.
What is the SMILES notation for 1-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]butan-1-one?
The canonical SMILES for 1-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]butan-1-one is CCCC(=O)c1cc(C)n(-c2ccccc2OC)c1C.
What is the InChIKey of 1-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]butan-1-one?
The InChIKey is IRLQVVGCDUWHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-5-8-16(19)14-11-12(2)18(13(14)3)15-9-6-7-10-17(15)20-4/h6-7,9-11H,5,8H2,1-4H3.
What are the key properties of 1-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]butan-1-one?
1-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]butan-1-one has a molecular weight of 271.36 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]butan-1-one is sourced from PubChem (CID 123307506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).