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

C22H23NO3 — CID 110656356

IUPAC1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-methoxyphenoxy)ethanone
SMILESCOc1ccc(OCC(=O)c2cc(C)n(-c3ccc(C)cc3)c2C)cc1
InChIInChI=1S/C22H23NO3/c1-15-5-7-18(8-6-15)23-16(2)13-21(17(23)3)22(24)14-26-20-11-9-19(25-4)10-12-20/h5-13H,14H2,1-4H3
InChIKeyYLXIOGXLGAPFOD-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.67
Rot. Bonds6

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

1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-methoxyphenoxy)ethanone (PubChem CID 110656356) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-methoxyphenoxy)ethanone.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-methoxyphenoxy)ethanone
PubChem CID110656356
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-methoxyphenoxy)ethanone
SMILESCOc1ccc(OCC(=O)c2cc(C)n(-c3ccc(C)cc3)c2C)cc1
InChIInChI=1S/C22H23NO3/c1-15-5-7-18(8-6-15)23-16(2)13-21(17(23)3)22(24)14-26-20-11-9-19(25-4)10-12-20/h5-13H,14H2,1-4H3
InChIKeyYLXIOGXLGAPFOD-UHFFFAOYSA-N
XLogP4.67
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-fluorophenoxy)ethanone
CID 110656353
2-(3,5-dichlorophenoxy)-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 7262906
[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-formylphenoxy)acetate
CID 2397770
2-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzamide
CID 2475379
methyl 4-[3-[2-(4-acetylphenoxy)acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 26218022
1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 7263130
[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate
CID 7866659
[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7594123
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-iodoethanone
CID 90316003
4-[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzamide
CID 7931311
3-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
CID 2516810
2-(2-chlorophenyl)sulfanyl-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 4553879

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-methoxyphenoxy)ethanone?
The IUPAC name of 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-methoxyphenoxy)ethanone (CID 110656356) is 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-methoxyphenoxy)ethanone.
What is the SMILES notation for 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-methoxyphenoxy)ethanone?
The canonical SMILES for 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-methoxyphenoxy)ethanone is COc1ccc(OCC(=O)c2cc(C)n(-c3ccc(C)cc3)c2C)cc1.
What is the InChIKey of 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-methoxyphenoxy)ethanone?
The InChIKey is YLXIOGXLGAPFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3/c1-15-5-7-18(8-6-15)23-16(2)13-21(17(23)3)22(24)14-26-20-11-9-19(25-4)10-12-20/h5-13H,14H2,1-4H3.
What are the key properties of 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-methoxyphenoxy)ethanone?
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-methoxyphenoxy)ethanone has a molecular weight of 349.43 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-methoxyphenoxy)ethanone is sourced from PubChem (CID 110656356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).