4-(1,3-dioxoisoindol-2-yl)butyl 2,5-dimethylbenzoate

C21H21NO4 — CID 16523651

IUPAC4-(1,3-dioxoisoindol-2-yl)butyl 2,5-dimethylbenzoate
SMILESCc1ccc(C)c(C(=O)OCCCCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C21H21NO4/c1-14-9-10-15(2)18(13-14)21(25)26-12-6-5-11-22-19(23)16-7-3-4-8-17(16)20(22)24/h3-4,7-10,13H,5-6,11-12H2,1-2H3
InChIKeyJUZSSSNFKMSCFF-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.54
Rot. Bonds6

About 4-(1,3-dioxoisoindol-2-yl)butyl 2,5-dimethylbenzoate

4-(1,3-dioxoisoindol-2-yl)butyl 2,5-dimethylbenzoate (PubChem CID 16523651) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)butyl 2,5-dimethylbenzoate.

Molecular Properties

Compound Name4-(1,3-dioxoisoindol-2-yl)butyl 2,5-dimethylbenzoate
PubChem CID16523651
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name4-(1,3-dioxoisoindol-2-yl)butyl 2,5-dimethylbenzoate
SMILESCc1ccc(C)c(C(=O)OCCCCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C21H21NO4/c1-14-9-10-15(2)18(13-14)21(25)26-12-6-5-11-22-19(23)16-7-3-4-8-17(16)20(22)24/h3-4,7-10,13H,5-6,11-12H2,1-2H3
InChIKeyJUZSSSNFKMSCFF-UHFFFAOYSA-N
XLogP3.54
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.54
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'}

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)ethyl 2,4-dimethylbenzoate
CID 2544102
4-(1,3-dioxoisoindol-2-yl)butyl 2,5-dimethylfuran-3-carboxylate
CID 16531504
2-(1,3-dioxoisoindol-2-yl)ethyl 2-methylbenzoate
CID 2604663
4-(1,3-dioxoisoindol-2-yl)butyl 2,4-dimethoxybenzoate
CID 16523429
2-(1,3-dioxoisoindol-2-yl)ethyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
CID 7175518
3-(1,3-dioxoisoindol-2-yl)propyl 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 55393369
3-bromopropyl 2,5-dimethylbenzoate
CID 101290090
(1,3-dioxoisoindol-2-yl)methyl 2,4-dimethylbenzoate
CID 7373205
4-(1,3-dioxoisoindol-2-yl)butyl 6-methylpyridine-3-carboxylate
CID 18170136
4-(1,3-dioxoisoindol-2-yl)butyl 2-chloropyridine-3-carboxylate
CID 46790903
4-(1,3-dioxoisoindol-2-yl)butyl 2-ethoxypyridine-3-carboxylate
CID 16524312
3-(1,3-dioxoisoindol-2-yl)propyl 3-(4-methylphenyl)propanoate
CID 110495074

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxoisoindol-2-yl)butyl 2,5-dimethylbenzoate?
The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)butyl 2,5-dimethylbenzoate (CID 16523651) is 4-(1,3-dioxoisoindol-2-yl)butyl 2,5-dimethylbenzoate.
What is the SMILES notation for 4-(1,3-dioxoisoindol-2-yl)butyl 2,5-dimethylbenzoate?
The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)butyl 2,5-dimethylbenzoate is Cc1ccc(C)c(C(=O)OCCCCN2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 4-(1,3-dioxoisoindol-2-yl)butyl 2,5-dimethylbenzoate?
The InChIKey is JUZSSSNFKMSCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-14-9-10-15(2)18(13-14)21(25)26-12-6-5-11-22-19(23)16-7-3-4-8-17(16)20(22)24/h3-4,7-10,13H,5-6,11-12H2,1-2H3.
What are the key properties of 4-(1,3-dioxoisoindol-2-yl)butyl 2,5-dimethylbenzoate?
4-(1,3-dioxoisoindol-2-yl)butyl 2,5-dimethylbenzoate has a molecular weight of 351.40 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxoisoindol-2-yl)butyl 2,5-dimethylbenzoate is sourced from PubChem (CID 16523651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).