6-(1-benzofuran-2-yl)-2-(3-methoxypropyl)benzo[de]isoquinoline-1,3-dione

C24H19NO4 — CID 102465542

IUPAC6-(1-benzofuran-2-yl)-2-(3-methoxypropyl)benzo[de]isoquinoline-1,3-dione
SMILESCOCCCN1C(=O)c2cccc3c(-c4cc5ccccc5o4)ccc(c23)C1=O
InChIInChI=1S/C24H19NO4/c1-28-13-5-12-25-23(26)18-8-4-7-17-16(10-11-19(22(17)18)24(25)27)21-14-15-6-2-3-9-20(15)29-21/h2-4,6-11,14H,5,12-13H2,1H3
InChIKeyVGXXGFKWICVYMT-UHFFFAOYSA-N
MW385.42 g/mol
LogP4.89
Rot. Bonds5

About 6-(1-benzofuran-2-yl)-2-(3-methoxypropyl)benzo[de]isoquinoline-1,3-dione

6-(1-benzofuran-2-yl)-2-(3-methoxypropyl)benzo[de]isoquinoline-1,3-dione (PubChem CID 102465542) has the molecular formula C24H19NO4 and a molecular weight of 385.42 g/mol. Its IUPAC name is 6-(1-benzofuran-2-yl)-2-(3-methoxypropyl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-(1-benzofuran-2-yl)-2-(3-methoxypropyl)benzo[de]isoquinoline-1,3-dione
PubChem CID102465542
Molecular FormulaC24H19NO4
Molecular Weight385.42 g/mol
Exact Mass385.13
IUPAC Name6-(1-benzofuran-2-yl)-2-(3-methoxypropyl)benzo[de]isoquinoline-1,3-dione
SMILESCOCCCN1C(=O)c2cccc3c(-c4cc5ccccc5o4)ccc(c23)C1=O
InChIInChI=1S/C24H19NO4/c1-28-13-5-12-25-23(26)18-8-4-7-17-16(10-11-19(22(17)18)24(25)27)21-14-15-6-2-3-9-20(15)29-21/h2-4,6-11,14H,5,12-13H2,1H3
InChIKeyVGXXGFKWICVYMT-UHFFFAOYSA-N
XLogP4.89
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(1-benzofuran-2-yl)-2-(3-methoxypropyl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-(1-benzofuran-2-yl)-2-(3-methoxypropyl)benzo[de]isoquinoline-1,3-dione (CID 102465542) is 6-(1-benzofuran-2-yl)-2-(3-methoxypropyl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-(1-benzofuran-2-yl)-2-(3-methoxypropyl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-(1-benzofuran-2-yl)-2-(3-methoxypropyl)benzo[de]isoquinoline-1,3-dione is COCCCN1C(=O)c2cccc3c(-c4cc5ccccc5o4)ccc(c23)C1=O.
What is the InChIKey of 6-(1-benzofuran-2-yl)-2-(3-methoxypropyl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is VGXXGFKWICVYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO4/c1-28-13-5-12-25-23(26)18-8-4-7-17-16(10-11-19(22(17)18)24(25)27)21-14-15-6-2-3-9-20(15)29-21/h2-4,6-11,14H,5,12-13H2,1H3.
What are the key properties of 6-(1-benzofuran-2-yl)-2-(3-methoxypropyl)benzo[de]isoquinoline-1,3-dione?
6-(1-benzofuran-2-yl)-2-(3-methoxypropyl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 385.42 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-benzofuran-2-yl)-2-(3-methoxypropyl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 102465542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).