3-[5-[3-(2-bicyclo[2.1.1]hexanylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]propyl benzoate

C39H35FN2O5 — CID 144727275

About 3-[5-[3-(2-bicyclo[2.1.1]hexanylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]propyl benzoate

3-[5-[3-(2-bicyclo[2.1.1]hexanylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]propyl benzoate (PubChem CID 144727275) has the molecular formula C39H35FN2O5 and a molecular weight of 630.72 g/mol. Its IUPAC name is 3-[5-[3-(2-bicyclo[2.1.1]hexanylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]propyl benzoate.

Molecular Properties

• Compound Name: 3-[5-[3-(2-bicyclo[2.1.1]hexanylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]propyl benzoate
• PubChem CID: 144727275
• Molecular Formula: C39H35FN2O5
• Molecular Weight: 630.72 g/mol
• Exact Mass: 630.25
• IUPAC Name: 3-[5-[3-(2-bicyclo[2.1.1]hexanylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]propyl benzoate
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(CCCOC(=O)c3ccccc3)c(-c3cccc(C(=O)NC4CC5CC4C5)c3)cc12
• InChI: InChI=1S/C39H35FN2O5/c1-41-38(44)35-32-22-31(26-9-5-10-28(20-26)37(43)42-33-19-23-17-29(33)18-23)27(11-6-16-46-39(45)25-7-3-2-4-8-25)21-34(32)47-36(35)24-12-14-30(40)15-13-24/h2-5,7-10,12-15,20-23,29,33H,6,11,16-19H2,1H3,(H,41,44)(H,42,43)
• InChIKey: MJDVDYIQJAAQBP-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 97.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.72
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-(2-bicyclo[2.1.1]hexanylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]propyl benzoate?

The IUPAC name of 3-[5-[3-(2-bicyclo[2.1.1]hexanylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]propyl benzoate (CID 144727275) is 3-[5-[3-(2-bicyclo[2.1.1]hexanylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]propyl benzoate.

What is the SMILES notation for 3-[5-[3-(2-bicyclo[2.1.1]hexanylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]propyl benzoate?

The canonical SMILES for 3-[5-[3-(2-bicyclo[2.1.1]hexanylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]propyl benzoate is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(CCCOC(=O)c3ccccc3)c(-c3cccc(C(=O)NC4CC5CC4C5)c3)cc12.

What is the InChIKey of 3-[5-[3-(2-bicyclo[2.1.1]hexanylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]propyl benzoate?

The InChIKey is MJDVDYIQJAAQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35FN2O5/c1-41-38(44)35-32-22-31(26-9-5-10-28(20-26)37(43)42-33-19-23-17-29(33)18-23)27(11-6-16-46-39(45)25-7-3-2-4-8-25)21-34(32)47-36(35)24-12-14-30(40)15-13-24/h2-5,7-10,12-15,20-23,29,33H,6,11,16-19H2,1H3,(H,41,44)(H,42,43).

What are the key properties of 3-[5-[3-(2-bicyclo[2.1.1]hexanylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]propyl benzoate?

3-[5-[3-(2-bicyclo[2.1.1]hexanylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]propyl benzoate has a molecular weight of 630.72 g/mol, XLogP of 7.58, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[3-(2-bicyclo[2.1.1]hexanylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]propyl benzoate is sourced from PubChem (CID 144727275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).