[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate

C20H21NO5 — CID 2883160

IUPAC[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
SMILESCc1ccc(C(=O)COC(=O)CN2C(=O)C3CC=CCC3C2=O)cc1C
InChIInChI=1S/C20H21NO5/c1-12-7-8-14(9-13(12)2)17(22)11-26-18(23)10-21-19(24)15-5-3-4-6-16(15)20(21)25/h3-4,7-9,15-16H,5-6,10-11H2,1-2H3
InChIKeyVHYGXZWFTGHUDV-UHFFFAOYSA-N
MW355.39 g/mol
LogP1.98
Rot. Bonds5

About [2-(3,4-dimethylphenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate

[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate (PubChem CID 2883160) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is [2-(3,4-dimethylphenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate.

Molecular Properties

Compound Name[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
PubChem CID2883160
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
SMILESCc1ccc(C(=O)COC(=O)CN2C(=O)C3CC=CCC3C2=O)cc1C
InChIInChI=1S/C20H21NO5/c1-12-7-8-14(9-13(12)2)17(22)11-26-18(23)10-21-19(24)15-5-3-4-6-16(15)20(21)25/h3-4,7-9,15-16H,5-6,10-11H2,1-2H3
InChIKeyVHYGXZWFTGHUDV-UHFFFAOYSA-N
XLogP1.98
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(3,4-dimethylphenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylphenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate?
The IUPAC name of [2-(3,4-dimethylphenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate (CID 2883160) is [2-(3,4-dimethylphenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate.
What is the SMILES notation for [2-(3,4-dimethylphenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate?
The canonical SMILES for [2-(3,4-dimethylphenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate is Cc1ccc(C(=O)COC(=O)CN2C(=O)C3CC=CCC3C2=O)cc1C.
What is the InChIKey of [2-(3,4-dimethylphenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate?
The InChIKey is VHYGXZWFTGHUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5/c1-12-7-8-14(9-13(12)2)17(22)11-26-18(23)10-21-19(24)15-5-3-4-6-16(15)20(21)25/h3-4,7-9,15-16H,5-6,10-11H2,1-2H3.
What are the key properties of [2-(3,4-dimethylphenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate?
[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate has a molecular weight of 355.39 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylphenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate is sourced from PubChem (CID 2883160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).