1-(1H-imidazol-2-yl)propan-2-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate

C20H15Cl2N3O3 — CID 167448284

About 1-(1H-imidazol-2-yl)propan-2-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate

1-(1H-imidazol-2-yl)propan-2-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate (PubChem CID 167448284) has the molecular formula C20H15Cl2N3O3 and a molecular weight of 416.26 g/mol. Its IUPAC name is 1-(1H-imidazol-2-yl)propan-2-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate.

Molecular Properties

• Compound Name: 1-(1H-imidazol-2-yl)propan-2-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
• PubChem CID: 167448284
• Molecular Formula: C20H15Cl2N3O3
• Molecular Weight: 416.26 g/mol
• Exact Mass: 415.05
• IUPAC Name: 1-(1H-imidazol-2-yl)propan-2-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
• SMILES: CC(Cc1ncc[nH]1)OC(=O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1
• InChI: InChI=1S/C20H15Cl2N3O3/c1-11(6-18-23-4-5-24-18)27-20(26)12-2-3-16-17(9-12)28-19(25-16)13-7-14(21)10-15(22)8-13/h2-5,7-11H,6H2,1H3,(H,23,24)
• InChIKey: OLBMFDVLLRMOCS-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 81.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.26
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(1H-imidazol-2-yl)propan-2-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate?

The IUPAC name of 1-(1H-imidazol-2-yl)propan-2-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate (CID 167448284) is 1-(1H-imidazol-2-yl)propan-2-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate.

What is the SMILES notation for 1-(1H-imidazol-2-yl)propan-2-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate?

The canonical SMILES for 1-(1H-imidazol-2-yl)propan-2-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate is CC(Cc1ncc[nH]1)OC(=O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1.

What is the InChIKey of 1-(1H-imidazol-2-yl)propan-2-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate?

The InChIKey is OLBMFDVLLRMOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N3O3/c1-11(6-18-23-4-5-24-18)27-20(26)12-2-3-16-17(9-12)28-19(25-16)13-7-14(21)10-15(22)8-13/h2-5,7-11H,6H2,1H3,(H,23,24).

What are the key properties of 1-(1H-imidazol-2-yl)propan-2-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate?

1-(1H-imidazol-2-yl)propan-2-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate has a molecular weight of 416.26 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1H-imidazol-2-yl)propan-2-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate is sourced from PubChem (CID 167448284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).