2-(3,4,5-trimethoxyphenyl)benzo[de]isoquinoline-1,3-dione

C21H17NO5 — CID 52952987

IUPAC2-(3,4,5-trimethoxyphenyl)benzo[de]isoquinoline-1,3-dione
SMILESCOc1cc(N2C(=O)c3cccc4cccc(c34)C2=O)cc(OC)c1OC
InChIInChI=1S/C21H17NO5/c1-25-16-10-13(11-17(26-2)19(16)27-3)22-20(23)14-8-4-6-12-7-5-9-15(18(12)14)21(22)24/h4-11H,1-3H3
InChIKeyIJCJOPTZJRPDFW-UHFFFAOYSA-N
MW363.37 g/mol
LogP3.67
Rot. Bonds4

About 2-(3,4,5-trimethoxyphenyl)benzo[de]isoquinoline-1,3-dione

2-(3,4,5-trimethoxyphenyl)benzo[de]isoquinoline-1,3-dione (PubChem CID 52952987) has the molecular formula C21H17NO5 and a molecular weight of 363.37 g/mol. Its IUPAC name is 2-(3,4,5-trimethoxyphenyl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(3,4,5-trimethoxyphenyl)benzo[de]isoquinoline-1,3-dione
PubChem CID52952987
Molecular FormulaC21H17NO5
Molecular Weight363.37 g/mol
Exact Mass363.11
IUPAC Name2-(3,4,5-trimethoxyphenyl)benzo[de]isoquinoline-1,3-dione
SMILESCOc1cc(N2C(=O)c3cccc4cccc(c34)C2=O)cc(OC)c1OC
InChIInChI=1S/C21H17NO5/c1-25-16-10-13(11-17(26-2)19(16)27-3)22-20(23)14-8-4-6-12-7-5-9-15(18(12)14)21(22)24/h4-11H,1-3H3
InChIKeyIJCJOPTZJRPDFW-UHFFFAOYSA-N
XLogP3.67
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3,4,5-trimethoxyphenyl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-(3,4,5-trimethoxyphenyl)benzo[de]isoquinoline-1,3-dione (CID 52952987) is 2-(3,4,5-trimethoxyphenyl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-(3,4,5-trimethoxyphenyl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-(3,4,5-trimethoxyphenyl)benzo[de]isoquinoline-1,3-dione is COc1cc(N2C(=O)c3cccc4cccc(c34)C2=O)cc(OC)c1OC.
What is the InChIKey of 2-(3,4,5-trimethoxyphenyl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is IJCJOPTZJRPDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO5/c1-25-16-10-13(11-17(26-2)19(16)27-3)22-20(23)14-8-4-6-12-7-5-9-15(18(12)14)21(22)24/h4-11H,1-3H3.
What are the key properties of 2-(3,4,5-trimethoxyphenyl)benzo[de]isoquinoline-1,3-dione?
2-(3,4,5-trimethoxyphenyl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 363.37 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,5-trimethoxyphenyl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 52952987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).