2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]isoindole-1,3-dione

C21H14Cl2N2O4 — CID 163217211

About 2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]isoindole-1,3-dione

2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]isoindole-1,3-dione (PubChem CID 163217211) has the molecular formula C21H14Cl2N2O4 and a molecular weight of 429.26 g/mol. Its IUPAC name is 2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]isoindole-1,3-dione
• PubChem CID: 163217211
• Molecular Formula: C21H14Cl2N2O4
• Molecular Weight: 429.26 g/mol
• Exact Mass: 428.03
• IUPAC Name: 2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]isoindole-1,3-dione
• SMILES: O=C1c2ccccc2C(=O)N1OCc1c(-c2c(Cl)cccc2Cl)noc1C1CC1
• InChI: InChI=1S/C21H14Cl2N2O4/c22-15-6-3-7-16(23)17(15)18-14(19(29-24-18)11-8-9-11)10-28-25-20(26)12-4-1-2-5-13(12)21(25)27/h1-7,11H,8-10H2
• InChIKey: JTKDQCGXLRIHBC-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 72.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.26
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]isoindole-1,3-dione?

The IUPAC name of 2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]isoindole-1,3-dione (CID 163217211) is 2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]isoindole-1,3-dione.

What is the SMILES notation for 2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]isoindole-1,3-dione?

The canonical SMILES for 2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1OCc1c(-c2c(Cl)cccc2Cl)noc1C1CC1.

What is the InChIKey of 2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]isoindole-1,3-dione?

The InChIKey is JTKDQCGXLRIHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2N2O4/c22-15-6-3-7-16(23)17(15)18-14(19(29-24-18)11-8-9-11)10-28-25-20(26)12-4-1-2-5-13(12)21(25)27/h1-7,11H,8-10H2.

What are the key properties of 2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]isoindole-1,3-dione?

2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]isoindole-1,3-dione has a molecular weight of 429.26 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]isoindole-1,3-dione is sourced from PubChem (CID 163217211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).