2-(1,3-dioxoisoindol-2-yl)ethyl 2,4-dimethylbenzoate

C19H17NO4 — CID 2544102

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl 2,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCCN2C(=O)c3ccccc3C2=O)c(C)c1
InChIInChI=1S/C19H17NO4/c1-12-7-8-14(13(2)11-12)19(23)24-10-9-20-17(21)15-5-3-4-6-16(15)18(20)22/h3-8,11H,9-10H2,1-2H3
InChIKeyDHQUMHDFKFRJOJ-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.76
Rot. Bonds4

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

2-(1,3-dioxoisoindol-2-yl)ethyl 2,4-dimethylbenzoate (PubChem CID 2544102) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl 2,4-dimethylbenzoate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl 2,4-dimethylbenzoate
PubChem CID2544102
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl 2,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCCN2C(=O)c3ccccc3C2=O)c(C)c1
InChIInChI=1S/C19H17NO4/c1-12-7-8-14(13(2)11-12)19(23)24-10-9-20-17(21)15-5-3-4-6-16(15)18(20)22/h3-8,11H,9-10H2,1-2H3
InChIKeyDHQUMHDFKFRJOJ-UHFFFAOYSA-N
XLogP2.76
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(1,3-dioxoisoindol-2-yl)ethyl 2,4-dimethylbenzoate 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

(1,3-dioxoisoindol-2-yl)methyl 2,4-dimethylbenzoate
CID 7373205
2-(1,3-dioxoisoindol-2-yl)ethyl 2-methylbenzoate
CID 2604663
4-(1,3-dioxoisoindol-2-yl)butyl 2,5-dimethylbenzoate
CID 16523651
2-(1,3-dioxoisoindol-2-yl)ethyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
CID 7175518
2-(1,3-dioxoisoindol-2-yl)ethyl 2,3,4,5,6-pentamethylbenzoate
CID 7235473
2-(1,3-dioxoisoindol-2-yl)ethyl 6-methyl-4-oxochromene-2-carboxylate
CID 27706048
2-(1,3-dioxoisoindol-2-yl)ethyl 2-methoxy-4-methylsulfanylbenzoate
CID 2681863
2-(1,3-dioxoisoindol-2-yl)ethyl 2,4-dimethyl-6-oxopyran-3-carboxylate
CID 33271142
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7275061
2-(1,3-dioxoisoindol-2-yl)ethyl 2-phenoxybenzoate
CID 5145140
2-(1,3-dioxoisoindol-2-yl)ethyl 2-methyl-3-nitrobenzoate
CID 2564560
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 2598527

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 2,4-dimethylbenzoate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 2,4-dimethylbenzoate (CID 2544102) is 2-(1,3-dioxoisoindol-2-yl)ethyl 2,4-dimethylbenzoate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl 2,4-dimethylbenzoate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl 2,4-dimethylbenzoate is Cc1ccc(C(=O)OCCN2C(=O)c3ccccc3C2=O)c(C)c1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl 2,4-dimethylbenzoate?
The InChIKey is DHQUMHDFKFRJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4/c1-12-7-8-14(13(2)11-12)19(23)24-10-9-20-17(21)15-5-3-4-6-16(15)18(20)22/h3-8,11H,9-10H2,1-2H3.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl 2,4-dimethylbenzoate?
2-(1,3-dioxoisoindol-2-yl)ethyl 2,4-dimethylbenzoate has a molecular weight of 323.35 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl 2,4-dimethylbenzoate is sourced from PubChem (CID 2544102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).