2-(4-ethoxyphenyl)-4H-isoquinoline-1,3-dione

C17H15NO3 — CID 3823453

IUPAC2-(4-ethoxyphenyl)-4H-isoquinoline-1,3-dione
SMILESCCOc1ccc(N2C(=O)Cc3ccccc3C2=O)cc1
InChIInChI=1S/C17H15NO3/c1-2-21-14-9-7-13(8-10-14)18-16(19)11-12-5-3-4-6-15(12)17(18)20/h3-10H,2,11H2,1H3
InChIKeyWOGLDUQNMIXJCG-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.81
Rot. Bonds3

About 2-(4-ethoxyphenyl)-4H-isoquinoline-1,3-dione

2-(4-ethoxyphenyl)-4H-isoquinoline-1,3-dione (PubChem CID 3823453) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-4H-isoquinoline-1,3-dione
PubChem CID3823453
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name2-(4-ethoxyphenyl)-4H-isoquinoline-1,3-dione
SMILESCCOc1ccc(N2C(=O)Cc3ccccc3C2=O)cc1
InChIInChI=1S/C17H15NO3/c1-2-21-14-9-7-13(8-10-14)18-16(19)11-12-5-3-4-6-15(12)17(18)20/h3-10H,2,11H2,1H3
InChIKeyWOGLDUQNMIXJCG-UHFFFAOYSA-N
XLogP2.81
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(4-ethoxyphenyl)-4H-isoquinoline-1,3-dione?
The IUPAC name of 2-(4-ethoxyphenyl)-4H-isoquinoline-1,3-dione (CID 3823453) is 2-(4-ethoxyphenyl)-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 2-(4-ethoxyphenyl)-4H-isoquinoline-1,3-dione?
The canonical SMILES for 2-(4-ethoxyphenyl)-4H-isoquinoline-1,3-dione is CCOc1ccc(N2C(=O)Cc3ccccc3C2=O)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-4H-isoquinoline-1,3-dione?
The InChIKey is WOGLDUQNMIXJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-2-21-14-9-7-13(8-10-14)18-16(19)11-12-5-3-4-6-15(12)17(18)20/h3-10H,2,11H2,1H3.
What are the key properties of 2-(4-ethoxyphenyl)-4H-isoquinoline-1,3-dione?
2-(4-ethoxyphenyl)-4H-isoquinoline-1,3-dione has a molecular weight of 281.31 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 3823453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).