tert-butyl 2-[[3-chloro-4-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]methyl]morpholine-4-carboxylate

C26H30ClN3O6 — CID 67073372

About tert-butyl 2-[[3-chloro-4-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]methyl]morpholine-4-carboxylate

tert-butyl 2-[[3-chloro-4-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]methyl]morpholine-4-carboxylate (PubChem CID 67073372) has the molecular formula C26H30ClN3O6 and a molecular weight of 515.99 g/mol. Its IUPAC name is tert-butyl 2-[[3-chloro-4-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]methyl]morpholine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[3-chloro-4-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]methyl]morpholine-4-carboxylate
• PubChem CID: 67073372
• Molecular Formula: C26H30ClN3O6
• Molecular Weight: 515.99 g/mol
• Exact Mass: 515.18
• IUPAC Name: tert-butyl 2-[[3-chloro-4-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]methyl]morpholine-4-carboxylate
• SMILES: COc1ccc(-c2nc(COc3ccc(CC4CN(C(=O)OC(C)(C)C)CCO4)cc3Cl)no2)cc1
• InChI: InChI=1S/C26H30ClN3O6/c1-26(2,3)35-25(31)30-11-12-33-20(15-30)13-17-5-10-22(21(27)14-17)34-16-23-28-24(36-29-23)18-6-8-19(32-4)9-7-18/h5-10,14,20H,11-13,15-16H2,1-4H3
• InChIKey: XXDILBXPFHAIHS-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 96.15 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.99
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-chloro-4-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]methyl]morpholine-4-carboxylate?

The IUPAC name of tert-butyl 2-[[3-chloro-4-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]methyl]morpholine-4-carboxylate (CID 67073372) is tert-butyl 2-[[3-chloro-4-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]methyl]morpholine-4-carboxylate.

What is the SMILES notation for tert-butyl 2-[[3-chloro-4-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]methyl]morpholine-4-carboxylate?

The canonical SMILES for tert-butyl 2-[[3-chloro-4-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]methyl]morpholine-4-carboxylate is COc1ccc(-c2nc(COc3ccc(CC4CN(C(=O)OC(C)(C)C)CCO4)cc3Cl)no2)cc1.

What is the InChIKey of tert-butyl 2-[[3-chloro-4-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]methyl]morpholine-4-carboxylate?

The InChIKey is XXDILBXPFHAIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O6/c1-26(2,3)35-25(31)30-11-12-33-20(15-30)13-17-5-10-22(21(27)14-17)34-16-23-28-24(36-29-23)18-6-8-19(32-4)9-7-18/h5-10,14,20H,11-13,15-16H2,1-4H3.

What are the key properties of tert-butyl 2-[[3-chloro-4-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]methyl]morpholine-4-carboxylate?

tert-butyl 2-[[3-chloro-4-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]methyl]morpholine-4-carboxylate has a molecular weight of 515.99 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[3-chloro-4-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 67073372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).