2-(2,4-dimethylphenyl)-7-methoxy-4,4-dimethylisoquinoline-1,3-dione

C20H21NO3 — CID 7037502

IUPAC2-(2,4-dimethylphenyl)-7-methoxy-4,4-dimethylisoquinoline-1,3-dione
SMILESCOc1ccc2c(c1)C(=O)N(c1ccc(C)cc1C)C(=O)C2(C)C
InChIInChI=1S/C20H21NO3/c1-12-6-9-17(13(2)10-12)21-18(22)15-11-14(24-5)7-8-16(15)20(3,4)19(21)23/h6-11H,1-5H3
InChIKeyRFDAODQLHRYDLY-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.78
Rot. Bonds2

About 2-(2,4-dimethylphenyl)-7-methoxy-4,4-dimethylisoquinoline-1,3-dione

2-(2,4-dimethylphenyl)-7-methoxy-4,4-dimethylisoquinoline-1,3-dione (PubChem CID 7037502) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 2-(2,4-dimethylphenyl)-7-methoxy-4,4-dimethylisoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(2,4-dimethylphenyl)-7-methoxy-4,4-dimethylisoquinoline-1,3-dione
PubChem CID7037502
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name2-(2,4-dimethylphenyl)-7-methoxy-4,4-dimethylisoquinoline-1,3-dione
SMILESCOc1ccc2c(c1)C(=O)N(c1ccc(C)cc1C)C(=O)C2(C)C
InChIInChI=1S/C20H21NO3/c1-12-6-9-17(13(2)10-12)21-18(22)15-11-14(24-5)7-8-16(15)20(3,4)19(21)23/h6-11H,1-5H3
InChIKeyRFDAODQLHRYDLY-UHFFFAOYSA-N
XLogP3.78
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2,4-dimethylphenyl)-7-methoxy-4,4-dimethylisoquinoline-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-(2,4-dimethylphenyl)-7-methoxy-4,4-dimethylisoquinoline-1,3-dione?
The IUPAC name of 2-(2,4-dimethylphenyl)-7-methoxy-4,4-dimethylisoquinoline-1,3-dione (CID 7037502) is 2-(2,4-dimethylphenyl)-7-methoxy-4,4-dimethylisoquinoline-1,3-dione.
What is the SMILES notation for 2-(2,4-dimethylphenyl)-7-methoxy-4,4-dimethylisoquinoline-1,3-dione?
The canonical SMILES for 2-(2,4-dimethylphenyl)-7-methoxy-4,4-dimethylisoquinoline-1,3-dione is COc1ccc2c(c1)C(=O)N(c1ccc(C)cc1C)C(=O)C2(C)C.
What is the InChIKey of 2-(2,4-dimethylphenyl)-7-methoxy-4,4-dimethylisoquinoline-1,3-dione?
The InChIKey is RFDAODQLHRYDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-12-6-9-17(13(2)10-12)21-18(22)15-11-14(24-5)7-8-16(15)20(3,4)19(21)23/h6-11H,1-5H3.
What are the key properties of 2-(2,4-dimethylphenyl)-7-methoxy-4,4-dimethylisoquinoline-1,3-dione?
2-(2,4-dimethylphenyl)-7-methoxy-4,4-dimethylisoquinoline-1,3-dione has a molecular weight of 323.39 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenyl)-7-methoxy-4,4-dimethylisoquinoline-1,3-dione is sourced from PubChem (CID 7037502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).