[6-(1,3-dioxoisoindol-2-yl)-1-(4-methylphenyl)hexyl] acetate

C23H25NO4 — CID 134944232

IUPAC[6-(1,3-dioxoisoindol-2-yl)-1-(4-methylphenyl)hexyl] acetate
SMILESCC(=O)OC(CCCCCN1C(=O)c2ccccc2C1=O)c1ccc(C)cc1
InChIInChI=1S/C23H25NO4/c1-16-11-13-18(14-12-16)21(28-17(2)25)10-4-3-7-15-24-22(26)19-8-5-6-9-20(19)23(24)27/h5-6,8-9,11-14,21H,3-4,7,10,15H2,1-2H3
InChIKeyZWQWWEYUYFJWSJ-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.46
Rot. Bonds8

About [6-(1,3-dioxoisoindol-2-yl)-1-(4-methylphenyl)hexyl] acetate

[6-(1,3-dioxoisoindol-2-yl)-1-(4-methylphenyl)hexyl] acetate (PubChem CID 134944232) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is [6-(1,3-dioxoisoindol-2-yl)-1-(4-methylphenyl)hexyl] acetate.

Molecular Properties

Compound Name[6-(1,3-dioxoisoindol-2-yl)-1-(4-methylphenyl)hexyl] acetate
PubChem CID134944232
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Name[6-(1,3-dioxoisoindol-2-yl)-1-(4-methylphenyl)hexyl] acetate
SMILESCC(=O)OC(CCCCCN1C(=O)c2ccccc2C1=O)c1ccc(C)cc1
InChIInChI=1S/C23H25NO4/c1-16-11-13-18(14-12-16)21(28-17(2)25)10-4-3-7-15-24-22(26)19-8-5-6-9-20(19)23(24)27/h5-6,8-9,11-14,21H,3-4,7,10,15H2,1-2H3
InChIKeyZWQWWEYUYFJWSJ-UHFFFAOYSA-N
XLogP4.46
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [6-(1,3-dioxoisoindol-2-yl)-1-(4-methylphenyl)hexyl] acetate 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-benzyl-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 748193
1,3-dioxo-2-(2-phenylethyl)-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 734300
4-(2-((R)-2-((S,E)-3-hydroxy-4-(3-(methoxymethyl)phenyl)but-1-enyl)-5-oxopyrrolidin-1-yl)ethyl)benzoic acid
CID 11339240
(2-Oxo-2-pyrrolidin-1-ylethyl) 2-(4-methylbenzoyl)benzoate
CID 2387359
[2-[2-Cyanoethyl(methyl)amino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 16510799
2-(4-fluorobenzyl)-3-methoxy-2,3-dihydro-1H-isoindol-1-one
CID 23724287
Methyl 2-cyclohexyl-1,3-dioxo-5-isoindolinecarboxylate
CID 772473
4-{[2-(2-hydroxyethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl]carbonyl}benzoic acid
CID 831001
(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl benzoate
CID 1322784
Methyl 4-Isobutyl-1,3-dioxo-2,3-dihydro-1H-benzo[e]isoindole-6-carboxylate
CID 45484160
2-(4-Carboxybenzyl)-1,3-dioxoisoindoline-5-carboxylic acid
CID 777054
MS-2764
CID 3796131

Frequently Asked Questions

What is the IUPAC name of [6-(1,3-dioxoisoindol-2-yl)-1-(4-methylphenyl)hexyl] acetate?
The IUPAC name of [6-(1,3-dioxoisoindol-2-yl)-1-(4-methylphenyl)hexyl] acetate (CID 134944232) is [6-(1,3-dioxoisoindol-2-yl)-1-(4-methylphenyl)hexyl] acetate.
What is the SMILES notation for [6-(1,3-dioxoisoindol-2-yl)-1-(4-methylphenyl)hexyl] acetate?
The canonical SMILES for [6-(1,3-dioxoisoindol-2-yl)-1-(4-methylphenyl)hexyl] acetate is CC(=O)OC(CCCCCN1C(=O)c2ccccc2C1=O)c1ccc(C)cc1.
What is the InChIKey of [6-(1,3-dioxoisoindol-2-yl)-1-(4-methylphenyl)hexyl] acetate?
The InChIKey is ZWQWWEYUYFJWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4/c1-16-11-13-18(14-12-16)21(28-17(2)25)10-4-3-7-15-24-22(26)19-8-5-6-9-20(19)23(24)27/h5-6,8-9,11-14,21H,3-4,7,10,15H2,1-2H3.
What are the key properties of [6-(1,3-dioxoisoindol-2-yl)-1-(4-methylphenyl)hexyl] acetate?
[6-(1,3-dioxoisoindol-2-yl)-1-(4-methylphenyl)hexyl] acetate has a molecular weight of 379.46 g/mol, XLogP of 4.46, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(1,3-dioxoisoindol-2-yl)-1-(4-methylphenyl)hexyl] acetate is sourced from PubChem (CID 134944232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).