[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(4-acetylphenoxy)butanoate

C28H29NO7 — CID 4857638

IUPAC[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
SMILESCC(=O)c1ccc(OCCCC(=O)OCC(=O)c2cc(C)n(Cc3ccc4c(c3)OCO4)c2C)cc1
InChIInChI=1S/C28H29NO7/c1-18-13-24(19(2)29(18)15-21-6-11-26-27(14-21)36-17-35-26)25(31)16-34-28(32)5-4-12-33-23-9-7-22(8-10-23)20(3)30/h6-11,13-14H,4-5,12,15-17H2,1-3H3
InChIKeyAFSKGCZIWQSIRF-UHFFFAOYSA-N
MW491.54 g/mol
LogP4.67
Rot. Bonds11

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

[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(4-acetylphenoxy)butanoate (PubChem CID 4857638) has the molecular formula C28H29NO7 and a molecular weight of 491.54 g/mol. Its IUPAC name is [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(4-acetylphenoxy)butanoate.

Molecular Properties

Compound Name[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
PubChem CID4857638
Molecular FormulaC28H29NO7
Molecular Weight491.54 g/mol
Exact Mass491.19
IUPAC Name[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
SMILESCC(=O)c1ccc(OCCCC(=O)OCC(=O)c2cc(C)n(Cc3ccc4c(c3)OCO4)c2C)cc1
InChIInChI=1S/C28H29NO7/c1-18-13-24(19(2)29(18)15-21-6-11-26-27(14-21)36-17-35-26)25(31)16-34-28(32)5-4-12-33-23-9-7-22(8-10-23)20(3)30/h6-11,13-14H,4-5,12,15-17H2,1-3H3
InChIKeyAFSKGCZIWQSIRF-UHFFFAOYSA-N
XLogP4.67
TPSA93.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(4-acetylphenoxy)butanoate 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-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-bromophenyl)acetate
CID 3962047
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
CID 4785230
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 4857643
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-acetylthiophene-2-carboxylate
CID 166197271
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 4782916
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 4001325
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 2482459
1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone
CID 2412322
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-fluorothiophene-2-carboxylate
CID 166384866
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate
CID 4783423
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 41259999
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 41259998

Frequently Asked Questions

What is the IUPAC name of [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(4-acetylphenoxy)butanoate?
The IUPAC name of [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(4-acetylphenoxy)butanoate (CID 4857638) is [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(4-acetylphenoxy)butanoate.
What is the SMILES notation for [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(4-acetylphenoxy)butanoate?
The canonical SMILES for [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(4-acetylphenoxy)butanoate is CC(=O)c1ccc(OCCCC(=O)OCC(=O)c2cc(C)n(Cc3ccc4c(c3)OCO4)c2C)cc1.
What is the InChIKey of [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(4-acetylphenoxy)butanoate?
The InChIKey is AFSKGCZIWQSIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO7/c1-18-13-24(19(2)29(18)15-21-6-11-26-27(14-21)36-17-35-26)25(31)16-34-28(32)5-4-12-33-23-9-7-22(8-10-23)20(3)30/h6-11,13-14H,4-5,12,15-17H2,1-3H3.
What are the key properties of [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(4-acetylphenoxy)butanoate?
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(4-acetylphenoxy)butanoate has a molecular weight of 491.54 g/mol, XLogP of 4.67, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(4-acetylphenoxy)butanoate is sourced from PubChem (CID 4857638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).