2-[2-(3,4-dimethoxyphenyl)ethyl]isoindole-1,3-dione

C18H17NO4 — CID 3996345

IUPAC2-[2-(3,4-dimethoxyphenyl)ethyl]isoindole-1,3-dione
SMILESCOc1ccc(CCN2C(=O)c3ccccc3C2=O)cc1OC
InChIInChI=1S/C18H17NO4/c1-22-15-8-7-12(11-16(15)23-2)9-10-19-17(20)13-5-3-4-6-14(13)18(19)21/h3-8,11H,9-10H2,1-2H3
InChIKeyGPDCNLWLOFAXDG-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.54
Rot. Bonds5

About 2-[2-(3,4-dimethoxyphenyl)ethyl]isoindole-1,3-dione

2-[2-(3,4-dimethoxyphenyl)ethyl]isoindole-1,3-dione (PubChem CID 3996345) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)ethyl]isoindole-1,3-dione
PubChem CID3996345
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name2-[2-(3,4-dimethoxyphenyl)ethyl]isoindole-1,3-dione
SMILESCOc1ccc(CCN2C(=O)c3ccccc3C2=O)cc1OC
InChIInChI=1S/C18H17NO4/c1-22-15-8-7-12(11-16(15)23-2)9-10-19-17(20)13-5-3-4-6-14(13)18(19)21/h3-8,11H,9-10H2,1-2H3
InChIKeyGPDCNLWLOFAXDG-UHFFFAOYSA-N
XLogP2.54
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-(3,4-dimethoxyphenyl)ethyl]isoindole-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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethyl]isoindole-1,3-dione (CID 3996345) is 2-[2-(3,4-dimethoxyphenyl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)ethyl]isoindole-1,3-dione is COc1ccc(CCN2C(=O)c3ccccc3C2=O)cc1OC.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)ethyl]isoindole-1,3-dione?
The InChIKey is GPDCNLWLOFAXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-22-15-8-7-12(11-16(15)23-2)9-10-19-17(20)13-5-3-4-6-14(13)18(19)21/h3-8,11H,9-10H2,1-2H3.
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)ethyl]isoindole-1,3-dione?
2-[2-(3,4-dimethoxyphenyl)ethyl]isoindole-1,3-dione has a molecular weight of 311.34 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 3996345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).