[5-[5-[5-(4-butyl-3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamic acid

C27H28ClN3O6 — CID 90112901

About [5-[5-[5-(4-butyl-3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamic acid

[5-[5-[5-(4-butyl-3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamic acid (PubChem CID 90112901) has the molecular formula C27H28ClN3O6 and a molecular weight of 525.99 g/mol. Its IUPAC name is [5-[5-[5-(4-butyl-3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamic acid.

Molecular Properties

• Compound Name: [5-[5-[5-(4-butyl-3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamic acid
• PubChem CID: 90112901
• Molecular Formula: C27H28ClN3O6
• Molecular Weight: 525.99 g/mol
• Exact Mass: 525.17
• IUPAC Name: [5-[5-[5-(4-butyl-3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamic acid
• SMILES: CCCCc1ccc(-c2nc(-c3ccc4oc(C5(NC(=O)O)COC(C)(C)OC5)cc4c3)no2)cc1Cl
• InChI: InChI=1S/C27H28ClN3O6/c1-4-5-6-16-7-8-18(12-20(16)28)24-29-23(31-37-24)17-9-10-21-19(11-17)13-22(36-21)27(30-25(32)33)14-34-26(2,3)35-15-27/h7-13,30H,4-6,14-15H2,1-3H3,(H,32,33)
• InChIKey: RSCJXJNTIGSSAP-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 119.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.99
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [5-[5-[5-(4-butyl-3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamic acid?

The IUPAC name of [5-[5-[5-(4-butyl-3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamic acid (CID 90112901) is [5-[5-[5-(4-butyl-3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamic acid.

What is the SMILES notation for [5-[5-[5-(4-butyl-3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamic acid?

The canonical SMILES for [5-[5-[5-(4-butyl-3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamic acid is CCCCc1ccc(-c2nc(-c3ccc4oc(C5(NC(=O)O)COC(C)(C)OC5)cc4c3)no2)cc1Cl.

What is the InChIKey of [5-[5-[5-(4-butyl-3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamic acid?

The InChIKey is RSCJXJNTIGSSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O6/c1-4-5-6-16-7-8-18(12-20(16)28)24-29-23(31-37-24)17-9-10-21-19(11-17)13-22(36-21)27(30-25(32)33)14-34-26(2,3)35-15-27/h7-13,30H,4-6,14-15H2,1-3H3,(H,32,33).

What are the key properties of [5-[5-[5-(4-butyl-3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamic acid?

[5-[5-[5-(4-butyl-3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamic acid has a molecular weight of 525.99 g/mol, XLogP of 6.39, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[5-[5-(4-butyl-3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamic acid is sourced from PubChem (CID 90112901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).