ethyl 4-[6-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]hexoxy]benzoate

C35H39FN2O7S — CID 122573402

About ethyl 4-[6-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]hexoxy]benzoate

ethyl 4-[6-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]hexoxy]benzoate (PubChem CID 122573402) has the molecular formula C35H39FN2O7S and a molecular weight of 650.77 g/mol. Its IUPAC name is ethyl 4-[6-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]hexoxy]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[6-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]hexoxy]benzoate
• PubChem CID: 122573402
• Molecular Formula: C35H39FN2O7S
• Molecular Weight: 650.77 g/mol
• Exact Mass: 650.25
• IUPAC Name: ethyl 4-[6-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]hexoxy]benzoate
• SMILES: CCOC(=O)c1ccc(OCCCCCCNS(=O)(=O)Cc2cc3oc(-c4ccc(F)cc4)c(C(=O)NC)c3cc2C2CC2)cc1
• InChI: InChI=1S/C35H39FN2O7S/c1-3-43-35(40)25-12-16-28(17-13-25)44-19-7-5-4-6-18-38-46(41,42)22-26-20-31-30(21-29(26)23-8-9-23)32(34(39)37-2)33(45-31)24-10-14-27(36)15-11-24/h10-17,20-21,23,38H,3-9,18-19,22H2,1-2H3,(H,37,39)
• InChIKey: WDHOIJIDINVLHU-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 123.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.77
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]hexoxy]benzoate?

The IUPAC name of ethyl 4-[6-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]hexoxy]benzoate (CID 122573402) is ethyl 4-[6-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]hexoxy]benzoate.

What is the SMILES notation for ethyl 4-[6-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]hexoxy]benzoate?

The canonical SMILES for ethyl 4-[6-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]hexoxy]benzoate is CCOC(=O)c1ccc(OCCCCCCNS(=O)(=O)Cc2cc3oc(-c4ccc(F)cc4)c(C(=O)NC)c3cc2C2CC2)cc1.

What is the InChIKey of ethyl 4-[6-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]hexoxy]benzoate?

The InChIKey is WDHOIJIDINVLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39FN2O7S/c1-3-43-35(40)25-12-16-28(17-13-25)44-19-7-5-4-6-18-38-46(41,42)22-26-20-31-30(21-29(26)23-8-9-23)32(34(39)37-2)33(45-31)24-10-14-27(36)15-11-24/h10-17,20-21,23,38H,3-9,18-19,22H2,1-2H3,(H,37,39).

What are the key properties of ethyl 4-[6-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]hexoxy]benzoate?

ethyl 4-[6-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]hexoxy]benzoate has a molecular weight of 650.77 g/mol, XLogP of 6.71, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[6-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]hexoxy]benzoate is sourced from PubChem (CID 122573402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).