2-(4-acetyl-2-methoxyphenoxy)-1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]ethanone

C22H29NO4 — CID 55325776

IUPAC2-(4-acetyl-2-methoxyphenoxy)-1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OCC(=O)c1cc(C)n(CCC(C)C)c1C
InChIInChI=1S/C22H29NO4/c1-14(2)9-10-23-15(3)11-19(16(23)4)20(25)13-27-21-8-7-18(17(5)24)12-22(21)26-6/h7-8,11-12,14H,9-10,13H2,1-6H3
InChIKeyBSZLKFWBWNHVQW-UHFFFAOYSA-N
MW371.48 g/mol
LogP4.62
Rot. Bonds9

About 2-(4-acetyl-2-methoxyphenoxy)-1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]ethanone

2-(4-acetyl-2-methoxyphenoxy)-1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]ethanone (PubChem CID 55325776) has the molecular formula C22H29NO4 and a molecular weight of 371.48 g/mol. Its IUPAC name is 2-(4-acetyl-2-methoxyphenoxy)-1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-(4-acetyl-2-methoxyphenoxy)-1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]ethanone
PubChem CID55325776
Molecular FormulaC22H29NO4
Molecular Weight371.48 g/mol
Exact Mass371.21
IUPAC Name2-(4-acetyl-2-methoxyphenoxy)-1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OCC(=O)c1cc(C)n(CCC(C)C)c1C
InChIInChI=1S/C22H29NO4/c1-14(2)9-10-23-15(3)11-19(16(23)4)20(25)13-27-21-8-7-18(17(5)24)12-22(21)26-6/h7-8,11-12,14H,9-10,13H2,1-6H3
InChIKeyBSZLKFWBWNHVQW-UHFFFAOYSA-N
XLogP4.62
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(4-acetyl-2-methoxyphenoxy)-1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-acetyl-2-methoxyphenoxy)-1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]ethanone
CID 18270260
1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-[2-(hydroxymethyl)phenoxy]ethanone
CID 78880776
1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(2-methoxy-4-methylphenoxy)ethanone
CID 112786507
methyl N-[4-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethoxy]phenyl]carbamate
CID 52688678
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501116
[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 4-methylsulfinylbenzoate
CID 55368208
2-(4-acetyl-2-methoxyphenoxy)-N-[(2S)-5-methylhexan-2-yl]acetamide
CID 8808315
2-(4-acetyl-2-methoxyphenoxy)-1-phenylethanone
CID 60627046
3-chloro-1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]propan-1-one
CID 116791144
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(2-methoxy-5-nitrophenoxy)ethanone
CID 7931726
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]benzoate
CID 3928712
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 7907883

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-2-methoxyphenoxy)-1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]ethanone?
The IUPAC name of 2-(4-acetyl-2-methoxyphenoxy)-1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]ethanone (CID 55325776) is 2-(4-acetyl-2-methoxyphenoxy)-1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-(4-acetyl-2-methoxyphenoxy)-1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]ethanone?
The canonical SMILES for 2-(4-acetyl-2-methoxyphenoxy)-1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]ethanone is COc1cc(C(C)=O)ccc1OCC(=O)c1cc(C)n(CCC(C)C)c1C.
What is the InChIKey of 2-(4-acetyl-2-methoxyphenoxy)-1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]ethanone?
The InChIKey is BSZLKFWBWNHVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO4/c1-14(2)9-10-23-15(3)11-19(16(23)4)20(25)13-27-21-8-7-18(17(5)24)12-22(21)26-6/h7-8,11-12,14H,9-10,13H2,1-6H3.
What are the key properties of 2-(4-acetyl-2-methoxyphenoxy)-1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]ethanone?
2-(4-acetyl-2-methoxyphenoxy)-1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]ethanone has a molecular weight of 371.48 g/mol, XLogP of 4.62, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-2-methoxyphenoxy)-1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]ethanone is sourced from PubChem (CID 55325776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).