2-(3,4-dimethoxyphenyl)benzo[de]isoquinoline-1,3-dione

C20H15NO4 — CID 774533

IUPAC2-(3,4-dimethoxyphenyl)benzo[de]isoquinoline-1,3-dione
SMILESCOc1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1OC
InChIInChI=1S/C20H15NO4/c1-24-16-10-9-13(11-17(16)25-2)21-19(22)14-7-3-5-12-6-4-8-15(18(12)14)20(21)23/h3-11H,1-2H3
InChIKeyAPOLMJNSRZYLLR-UHFFFAOYSA-N
MW333.34 g/mol
LogP3.66
Rot. Bonds3

About 2-(3,4-dimethoxyphenyl)benzo[de]isoquinoline-1,3-dione

2-(3,4-dimethoxyphenyl)benzo[de]isoquinoline-1,3-dione (PubChem CID 774533) has the molecular formula C20H15NO4 and a molecular weight of 333.34 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)benzo[de]isoquinoline-1,3-dione
PubChem CID774533
Molecular FormulaC20H15NO4
Molecular Weight333.34 g/mol
Exact Mass333.10
IUPAC Name2-(3,4-dimethoxyphenyl)benzo[de]isoquinoline-1,3-dione
SMILESCOc1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1OC
InChIInChI=1S/C20H15NO4/c1-24-16-10-9-13(11-17(16)25-2)21-19(22)14-7-3-5-12-6-4-8-15(18(12)14)20(21)23/h3-11H,1-2H3
InChIKeyAPOLMJNSRZYLLR-UHFFFAOYSA-N
XLogP3.66
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 53.66
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-dimethoxyphenyl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-(3,4-dimethoxyphenyl)benzo[de]isoquinoline-1,3-dione (CID 774533) is 2-(3,4-dimethoxyphenyl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)benzo[de]isoquinoline-1,3-dione is COc1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is APOLMJNSRZYLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO4/c1-24-16-10-9-13(11-17(16)25-2)21-19(22)14-7-3-5-12-6-4-8-15(18(12)14)20(21)23/h3-11H,1-2H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)benzo[de]isoquinoline-1,3-dione?
2-(3,4-dimethoxyphenyl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 333.34 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 774533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).