2-(3,4-dimethylphenyl)-4,5-dimethoxyisoindole-1,3-dione

C18H17NO4 — CID 903671

IUPAC2-(3,4-dimethylphenyl)-4,5-dimethoxyisoindole-1,3-dione
SMILESCOc1ccc2c(c1OC)C(=O)N(c1ccc(C)c(C)c1)C2=O
InChIInChI=1S/C18H17NO4/c1-10-5-6-12(9-11(10)2)19-17(20)13-7-8-14(22-3)16(23-4)15(13)18(19)21/h5-9H,1-4H3
InChIKeyMYHLFYNABHWRSX-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.12
Rot. Bonds3

About 2-(3,4-dimethylphenyl)-4,5-dimethoxyisoindole-1,3-dione

2-(3,4-dimethylphenyl)-4,5-dimethoxyisoindole-1,3-dione (PubChem CID 903671) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-4,5-dimethoxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-4,5-dimethoxyisoindole-1,3-dione
PubChem CID903671
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name2-(3,4-dimethylphenyl)-4,5-dimethoxyisoindole-1,3-dione
SMILESCOc1ccc2c(c1OC)C(=O)N(c1ccc(C)c(C)c1)C2=O
InChIInChI=1S/C18H17NO4/c1-10-5-6-12(9-11(10)2)19-17(20)13-7-8-14(22-3)16(23-4)15(13)18(19)21/h5-9H,1-4H3
InChIKeyMYHLFYNABHWRSX-UHFFFAOYSA-N
XLogP3.12
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)-4,5-dimethoxyisoindole-1,3-dione?
The IUPAC name of 2-(3,4-dimethylphenyl)-4,5-dimethoxyisoindole-1,3-dione (CID 903671) is 2-(3,4-dimethylphenyl)-4,5-dimethoxyisoindole-1,3-dione.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-4,5-dimethoxyisoindole-1,3-dione?
The canonical SMILES for 2-(3,4-dimethylphenyl)-4,5-dimethoxyisoindole-1,3-dione is COc1ccc2c(c1OC)C(=O)N(c1ccc(C)c(C)c1)C2=O.
What is the InChIKey of 2-(3,4-dimethylphenyl)-4,5-dimethoxyisoindole-1,3-dione?
The InChIKey is MYHLFYNABHWRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-10-5-6-12(9-11(10)2)19-17(20)13-7-8-14(22-3)16(23-4)15(13)18(19)21/h5-9H,1-4H3.
What are the key properties of 2-(3,4-dimethylphenyl)-4,5-dimethoxyisoindole-1,3-dione?
2-(3,4-dimethylphenyl)-4,5-dimethoxyisoindole-1,3-dione has a molecular weight of 311.34 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)-4,5-dimethoxyisoindole-1,3-dione is sourced from PubChem (CID 903671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).