4-chloro-5-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-2-methoxy-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclopropyl]benzamide

C29H21ClFN3O5 — CID 143956898

About 4-chloro-5-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-2-methoxy-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclopropyl]benzamide

4-chloro-5-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-2-methoxy-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclopropyl]benzamide (PubChem CID 143956898) has the molecular formula C29H21ClFN3O5 and a molecular weight of 545.95 g/mol. Its IUPAC name is 4-chloro-5-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-2-methoxy-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclopropyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-5-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-2-methoxy-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclopropyl]benzamide
• PubChem CID: 143956898
• Molecular Formula: C29H21ClFN3O5
• Molecular Weight: 545.95 g/mol
• Exact Mass: 545.12
• IUPAC Name: 4-chloro-5-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-2-methoxy-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclopropyl]benzamide
• SMILES: COc1cc(Cl)c(-c2ccc3oc(-c4ccc(F)cc4)c(C=O)c3c2)cc1C(=O)NC1(c2noc(C)n2)CC1
• InChI: InChI=1S/C29H21ClFN3O5/c1-15-32-28(34-39-15)29(9-10-29)33-27(36)21-12-19(23(30)13-25(21)37-2)17-5-8-24-20(11-17)22(14-35)26(38-24)16-3-6-18(31)7-4-16/h3-8,11-14H,9-10H2,1-2H3,(H,33,36)
• InChIKey: QGRRGTJDBZYIOY-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 107.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.95
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-2-methoxy-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclopropyl]benzamide?

The IUPAC name of 4-chloro-5-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-2-methoxy-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclopropyl]benzamide (CID 143956898) is 4-chloro-5-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-2-methoxy-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclopropyl]benzamide.

What is the SMILES notation for 4-chloro-5-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-2-methoxy-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclopropyl]benzamide?

The canonical SMILES for 4-chloro-5-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-2-methoxy-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclopropyl]benzamide is COc1cc(Cl)c(-c2ccc3oc(-c4ccc(F)cc4)c(C=O)c3c2)cc1C(=O)NC1(c2noc(C)n2)CC1.

What is the InChIKey of 4-chloro-5-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-2-methoxy-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclopropyl]benzamide?

The InChIKey is QGRRGTJDBZYIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClFN3O5/c1-15-32-28(34-39-15)29(9-10-29)33-27(36)21-12-19(23(30)13-25(21)37-2)17-5-8-24-20(11-17)22(14-35)26(38-24)16-3-6-18(31)7-4-16/h3-8,11-14H,9-10H2,1-2H3,(H,33,36).

What are the key properties of 4-chloro-5-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-2-methoxy-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclopropyl]benzamide?

4-chloro-5-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-2-methoxy-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclopropyl]benzamide has a molecular weight of 545.95 g/mol, XLogP of 6.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-5-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-2-methoxy-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclopropyl]benzamide is sourced from PubChem (CID 143956898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).