[2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[5-(4-propan-2-ylphenyl)furan-2-carbonyl]amino]ethyl] formate

C32H28FN3O5 — CID 58032255

About [2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[5-(4-propan-2-ylphenyl)furan-2-carbonyl]amino]ethyl] formate

[2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[5-(4-propan-2-ylphenyl)furan-2-carbonyl]amino]ethyl] formate (PubChem CID 58032255) has the molecular formula C32H28FN3O5 and a molecular weight of 553.59 g/mol. Its IUPAC name is [2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[5-(4-propan-2-ylphenyl)furan-2-carbonyl]amino]ethyl] formate.

Molecular Properties

• Compound Name: [2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[5-(4-propan-2-ylphenyl)furan-2-carbonyl]amino]ethyl] formate
• PubChem CID: 58032255
• Molecular Formula: C32H28FN3O5
• Molecular Weight: 553.59 g/mol
• Exact Mass: 553.20
• IUPAC Name: [2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[5-(4-propan-2-ylphenyl)furan-2-carbonyl]amino]ethyl] formate
• SMILES: Cc1ccc(-c2nc(-c3ccc(CC(NC(=O)c4ccc(-c5ccc(C(C)C)cc5)o4)OC=O)cc3F)no2)cc1
• InChI: InChI=1S/C32H28FN3O5/c1-19(2)22-9-11-23(12-10-22)27-14-15-28(40-27)31(38)34-29(39-18-37)17-21-6-13-25(26(33)16-21)30-35-32(41-36-30)24-7-4-20(3)5-8-24/h4-16,18-19,29H,17H2,1-3H3,(H,34,38)
• InChIKey: VSUKZONECKPQBP-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 107.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.59
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[5-(4-propan-2-ylphenyl)furan-2-carbonyl]amino]ethyl] formate?

The IUPAC name of [2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[5-(4-propan-2-ylphenyl)furan-2-carbonyl]amino]ethyl] formate (CID 58032255) is [2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[5-(4-propan-2-ylphenyl)furan-2-carbonyl]amino]ethyl] formate.

What is the SMILES notation for [2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[5-(4-propan-2-ylphenyl)furan-2-carbonyl]amino]ethyl] formate?

The canonical SMILES for [2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[5-(4-propan-2-ylphenyl)furan-2-carbonyl]amino]ethyl] formate is Cc1ccc(-c2nc(-c3ccc(CC(NC(=O)c4ccc(-c5ccc(C(C)C)cc5)o4)OC=O)cc3F)no2)cc1.

What is the InChIKey of [2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[5-(4-propan-2-ylphenyl)furan-2-carbonyl]amino]ethyl] formate?

The InChIKey is VSUKZONECKPQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FN3O5/c1-19(2)22-9-11-23(12-10-22)27-14-15-28(40-27)31(38)34-29(39-18-37)17-21-6-13-25(26(33)16-21)30-35-32(41-36-30)24-7-4-20(3)5-8-24/h4-16,18-19,29H,17H2,1-3H3,(H,34,38).

What are the key properties of [2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[5-(4-propan-2-ylphenyl)furan-2-carbonyl]amino]ethyl] formate?

[2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[5-(4-propan-2-ylphenyl)furan-2-carbonyl]amino]ethyl] formate has a molecular weight of 553.59 g/mol, XLogP of 6.71, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[5-(4-propan-2-ylphenyl)furan-2-carbonyl]amino]ethyl] formate is sourced from PubChem (CID 58032255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).