4,5,6,7-tetrachloro-2-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione

C18H9Cl4N3O4 — CID 43018907

About 4,5,6,7-tetrachloro-2-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione

4,5,6,7-tetrachloro-2-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione (PubChem CID 43018907) has the molecular formula C18H9Cl4N3O4 and a molecular weight of 473.10 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-2-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4,5,6,7-tetrachloro-2-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione
• PubChem CID: 43018907
• Molecular Formula: C18H9Cl4N3O4
• Molecular Weight: 473.10 g/mol
• Exact Mass: 470.93
• IUPAC Name: 4,5,6,7-tetrachloro-2-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione
• SMILES: COc1ccccc1-c1noc(CN2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)n1
• InChI: InChI=1S/C18H9Cl4N3O4/c1-28-8-5-3-2-4-7(8)16-23-9(29-24-16)6-25-17(26)10-11(18(25)27)13(20)15(22)14(21)12(10)19/h2-5H,6H2,1H3
• InChIKey: WOQPFXDHAQJJNV-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 85.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.10
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrachloro-2-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione?

The IUPAC name of 4,5,6,7-tetrachloro-2-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione (CID 43018907) is 4,5,6,7-tetrachloro-2-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione.

What is the SMILES notation for 4,5,6,7-tetrachloro-2-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione?

The canonical SMILES for 4,5,6,7-tetrachloro-2-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione is COc1ccccc1-c1noc(CN2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)n1.

What is the InChIKey of 4,5,6,7-tetrachloro-2-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione?

The InChIKey is WOQPFXDHAQJJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9Cl4N3O4/c1-28-8-5-3-2-4-7(8)16-23-9(29-24-16)6-25-17(26)10-11(18(25)27)13(20)15(22)14(21)12(10)19/h2-5H,6H2,1H3.

What are the key properties of 4,5,6,7-tetrachloro-2-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione?

4,5,6,7-tetrachloro-2-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione has a molecular weight of 473.10 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5,6,7-tetrachloro-2-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 43018907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).