tert-butyl N-[5-[5-[5-(3-chloro-4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-7-methyl-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate

C30H34ClN3O7 — CID 144611590

About tert-butyl N-[5-[5-[5-(3-chloro-4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-7-methyl-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate

tert-butyl N-[5-[5-[5-(3-chloro-4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-7-methyl-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate (PubChem CID 144611590) has the molecular formula C30H34ClN3O7 and a molecular weight of 584.07 g/mol. Its IUPAC name is tert-butyl N-[5-[5-[5-(3-chloro-4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-7-methyl-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[5-[5-(3-chloro-4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-7-methyl-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
• PubChem CID: 144611590
• Molecular Formula: C30H34ClN3O7
• Molecular Weight: 584.07 g/mol
• Exact Mass: 583.21
• IUPAC Name: tert-butyl N-[5-[5-[5-(3-chloro-4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-7-methyl-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
• SMILES: CCOc1ccc(-c2nc(-c3cc(C)c4oc(C5(NC(=O)OC(C)(C)C)COC(C)(C)OC5)cc4c3)no2)cc1Cl
• InChI: InChI=1S/C30H34ClN3O7/c1-8-36-22-10-9-18(13-21(22)31)26-32-25(34-41-26)20-11-17(2)24-19(12-20)14-23(39-24)30(15-37-29(6,7)38-16-30)33-27(35)40-28(3,4)5/h9-14H,8,15-16H2,1-7H3,(H,33,35)
• InChIKey: RMPZKSAONSHIOV-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 118.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.07
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[5-[5-(3-chloro-4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-7-methyl-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate?

The IUPAC name of tert-butyl N-[5-[5-[5-(3-chloro-4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-7-methyl-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate (CID 144611590) is tert-butyl N-[5-[5-[5-(3-chloro-4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-7-methyl-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-[5-[5-(3-chloro-4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-7-methyl-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-[5-[5-(3-chloro-4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-7-methyl-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate is CCOc1ccc(-c2nc(-c3cc(C)c4oc(C5(NC(=O)OC(C)(C)C)COC(C)(C)OC5)cc4c3)no2)cc1Cl.

What is the InChIKey of tert-butyl N-[5-[5-[5-(3-chloro-4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-7-methyl-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate?

The InChIKey is RMPZKSAONSHIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN3O7/c1-8-36-22-10-9-18(13-21(22)31)26-32-25(34-41-26)20-11-17(2)24-19(12-20)14-23(39-24)30(15-37-29(6,7)38-16-30)33-27(35)40-28(3,4)5/h9-14H,8,15-16H2,1-7H3,(H,33,35).

What are the key properties of tert-butyl N-[5-[5-[5-(3-chloro-4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-7-methyl-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate?

tert-butyl N-[5-[5-[5-(3-chloro-4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-7-methyl-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate has a molecular weight of 584.07 g/mol, XLogP of 7.01, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[5-[5-(3-chloro-4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-7-methyl-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate is sourced from PubChem (CID 144611590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).