[3-[4-[2-[4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl] N-tert-butylcarbamate

C33H37N3O5 — CID 167437239

About [3-[4-[2-[4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl] N-tert-butylcarbamate

[3-[4-[2-[4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl] N-tert-butylcarbamate (PubChem CID 167437239) has the molecular formula C33H37N3O5 and a molecular weight of 555.68 g/mol. Its IUPAC name is [3-[4-[2-[4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl] N-tert-butylcarbamate.

Molecular Properties

• Compound Name: [3-[4-[2-[4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl] N-tert-butylcarbamate
• PubChem CID: 167437239
• Molecular Formula: C33H37N3O5
• Molecular Weight: 555.68 g/mol
• Exact Mass: 555.27
• IUPAC Name: [3-[4-[2-[4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl] N-tert-butylcarbamate
• SMILES: Cc1nnc(-c2ccc(Oc3ccc(C(C)(C)c4ccc(OC5CC(OC(=O)NC(C)(C)C)C5)cc4)cc3)cc2)o1
• InChI: InChI=1S/C33H37N3O5/c1-21-35-36-30(38-21)22-7-13-25(14-8-22)39-26-15-9-23(10-16-26)33(5,6)24-11-17-27(18-12-24)40-28-19-29(20-28)41-31(37)34-32(2,3)4/h7-18,28-29H,19-20H2,1-6H3,(H,34,37)
• InChIKey: RDGIBSQJHVCEQS-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 95.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.68
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-[4-[2-[4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl] N-tert-butylcarbamate?

The IUPAC name of [3-[4-[2-[4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl] N-tert-butylcarbamate (CID 167437239) is [3-[4-[2-[4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl] N-tert-butylcarbamate.

What is the SMILES notation for [3-[4-[2-[4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl] N-tert-butylcarbamate?

The canonical SMILES for [3-[4-[2-[4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl] N-tert-butylcarbamate is Cc1nnc(-c2ccc(Oc3ccc(C(C)(C)c4ccc(OC5CC(OC(=O)NC(C)(C)C)C5)cc4)cc3)cc2)o1.

What is the InChIKey of [3-[4-[2-[4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl] N-tert-butylcarbamate?

The InChIKey is RDGIBSQJHVCEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O5/c1-21-35-36-30(38-21)22-7-13-25(14-8-22)39-26-15-9-23(10-16-26)33(5,6)24-11-17-27(18-12-24)40-28-19-29(20-28)41-31(37)34-32(2,3)4/h7-18,28-29H,19-20H2,1-6H3,(H,34,37).

What are the key properties of [3-[4-[2-[4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl] N-tert-butylcarbamate?

[3-[4-[2-[4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl] N-tert-butylcarbamate has a molecular weight of 555.68 g/mol, XLogP of 7.60, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[2-[4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl] N-tert-butylcarbamate is sourced from PubChem (CID 167437239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).