1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(3-ethoxyphenoxy)ethanone

C22H23NO3 — CID 110656317

IUPAC1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(3-ethoxyphenoxy)ethanone
SMILESCCOc1cccc(OCC(=O)c2cc(C)n(-c3ccccc3)c2C)c1
InChIInChI=1S/C22H23NO3/c1-4-25-19-11-8-12-20(14-19)26-15-22(24)21-13-16(2)23(17(21)3)18-9-6-5-7-10-18/h5-14H,4,15H2,1-3H3
InChIKeyZTQKSCLIXBJODG-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.75
Rot. Bonds7

About 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(3-ethoxyphenoxy)ethanone

1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(3-ethoxyphenoxy)ethanone (PubChem CID 110656317) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(3-ethoxyphenoxy)ethanone.

Molecular Properties

Compound Name1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(3-ethoxyphenoxy)ethanone
PubChem CID110656317
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(3-ethoxyphenoxy)ethanone
SMILESCCOc1cccc(OCC(=O)c2cc(C)n(-c3ccccc3)c2C)c1
InChIInChI=1S/C22H23NO3/c1-4-25-19-11-8-12-20(14-19)26-15-22(24)21-13-16(2)23(17(21)3)18-9-6-5-7-10-18/h5-14H,4,15H2,1-3H3
InChIKeyZTQKSCLIXBJODG-UHFFFAOYSA-N
XLogP4.75
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.75
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-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 7263130
2-(2,3-dimethoxyphenoxy)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110656323
[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-phenoxyacetate
CID 4691048
N-(2,5-diethoxyphenyl)-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
CID 34741571
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7261663
[2-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-hydroxybenzoate
CID 7890141
methyl 4-[3-[2-[3-(dimethylamino)phenoxy]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 73058443
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-methoxyphenoxy)ethanone
CID 110656356
2-(3,5-dichlorophenoxy)-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 7262906
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-fluorophenoxy)ethanone
CID 110656353
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-hydroxybenzoate
CID 2628132
N'-(4-ethoxyphenyl)sulfonyl-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide
CID 7940958

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(3-ethoxyphenoxy)ethanone?
The IUPAC name of 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(3-ethoxyphenoxy)ethanone (CID 110656317) is 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(3-ethoxyphenoxy)ethanone.
What is the SMILES notation for 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(3-ethoxyphenoxy)ethanone?
The canonical SMILES for 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(3-ethoxyphenoxy)ethanone is CCOc1cccc(OCC(=O)c2cc(C)n(-c3ccccc3)c2C)c1.
What is the InChIKey of 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(3-ethoxyphenoxy)ethanone?
The InChIKey is ZTQKSCLIXBJODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3/c1-4-25-19-11-8-12-20(14-19)26-15-22(24)21-13-16(2)23(17(21)3)18-9-6-5-7-10-18/h5-14H,4,15H2,1-3H3.
What are the key properties of 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(3-ethoxyphenoxy)ethanone?
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(3-ethoxyphenoxy)ethanone has a molecular weight of 349.43 g/mol, XLogP of 4.75, 7 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-phenylpyrrol-3-yl)-2-(3-ethoxyphenoxy)ethanone is sourced from PubChem (CID 110656317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).