2-(4-ethoxyphenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C18H21NO3 — CID 3043547

IUPAC2-(4-ethoxyphenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCOc1ccc(N2C(=O)C3CC(C)=C(C)CC3C2=O)cc1
InChIInChI=1S/C18H21NO3/c1-4-22-14-7-5-13(6-8-14)19-17(20)15-9-11(2)12(3)10-16(15)18(19)21/h5-8,15-16H,4,9-10H2,1-3H3
InChIKeyUOYLIBCQUVINRK-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.32
Rot. Bonds3

About 2-(4-ethoxyphenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-(4-ethoxyphenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 3043547) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID3043547
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name2-(4-ethoxyphenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCOc1ccc(N2C(=O)C3CC(C)=C(C)CC3C2=O)cc1
InChIInChI=1S/C18H21NO3/c1-4-22-14-7-5-13(6-8-14)19-17(20)15-9-11(2)12(3)10-16(15)18(19)21/h5-8,15-16H,4,9-10H2,1-3H3
InChIKeyUOYLIBCQUVINRK-UHFFFAOYSA-N
XLogP3.32
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(4-ethoxyphenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione 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-(4-Methoxyphenyl)-1H-isoindole-1,3(2H)-dione
CID 250687
2-cyclohexyl-N-(4-methoxyphenyl)acetamide
CID 880925
(4Z)-N-(4-ethoxyphenyl)bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 5917797
1-(4-Methoxyphenyl)-2,5-pyrrolidinedione
CID 345843
2-(4-ethoxyphenyl)-1H-isoindole-1,3(2H)-dione
CID 709445
2-(4-Ethoxyphenyl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 203808
3-(2-Methoxy-benzyl)-1-phenyl-pyrrolidine-2,5-dione
CID 2868945
1-(4-Methoxyphenyl)-3-(tetrahydrofuran-2-yl)pyrrolidine-2,5-dione
CID 2875807
4-(3,4-dihydroquinolin-1(2H)-ylcarbonyl)-1-(4-ethoxyphenyl)pyrrolidin-2-one
CID 6494498
2-[(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 16246250
[4-[(2S,6R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] 2-methylprop-2-enoate
CID 16410432
3-Benzyl-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 646754

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-(4-ethoxyphenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 3043547) is 2-(4-ethoxyphenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(4-ethoxyphenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-(4-ethoxyphenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CCOc1ccc(N2C(=O)C3CC(C)=C(C)CC3C2=O)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is UOYLIBCQUVINRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-4-22-14-7-5-13(6-8-14)19-17(20)15-9-11(2)12(3)10-16(15)18(19)21/h5-8,15-16H,4,9-10H2,1-3H3.
What are the key properties of 2-(4-ethoxyphenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-(4-ethoxyphenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 299.37 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 3043547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).