2-(4-acetylphenoxy)-1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone

C23H21NO5 — CID 2621436

IUPAC2-(4-acetylphenoxy)-1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCC(=O)c1ccc(OCC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)cc1
InChIInChI=1S/C23H21NO5/c1-14-10-20(21(26)12-27-19-7-4-17(5-8-19)16(3)25)15(2)24(14)18-6-9-22-23(11-18)29-13-28-22/h4-11H,12-13H2,1-3H3
InChIKeyAVWPYFRAYSZNQK-UHFFFAOYSA-N
MW391.42 g/mol
LogP4.29
Rot. Bonds6

About 2-(4-acetylphenoxy)-1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone

2-(4-acetylphenoxy)-1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 2621436) has the molecular formula C23H21NO5 and a molecular weight of 391.42 g/mol. Its IUPAC name is 2-(4-acetylphenoxy)-1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-(4-acetylphenoxy)-1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID2621436
Molecular FormulaC23H21NO5
Molecular Weight391.42 g/mol
Exact Mass391.14
IUPAC Name2-(4-acetylphenoxy)-1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCC(=O)c1ccc(OCC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)cc1
InChIInChI=1S/C23H21NO5/c1-14-10-20(21(26)12-27-19-7-4-17(5-8-19)16(3)25)15(2)24(14)18-6-9-22-23(11-18)29-13-28-22/h4-11H,12-13H2,1-3H3
InChIKeyAVWPYFRAYSZNQK-UHFFFAOYSA-N
XLogP4.29
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylphenoxy)-1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-(4-acetylphenoxy)-1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 2621436) is 2-(4-acetylphenoxy)-1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-(4-acetylphenoxy)-1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-(4-acetylphenoxy)-1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone is CC(=O)c1ccc(OCC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)cc1.
What is the InChIKey of 2-(4-acetylphenoxy)-1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is AVWPYFRAYSZNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO5/c1-14-10-20(21(26)12-27-19-7-4-17(5-8-19)16(3)25)15(2)24(14)18-6-9-22-23(11-18)29-13-28-22/h4-11H,12-13H2,1-3H3.
What are the key properties of 2-(4-acetylphenoxy)-1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone?
2-(4-acetylphenoxy)-1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 391.42 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylphenoxy)-1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 2621436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).