3-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxymethyl]benzoic acid

C34H37FN2O9S — CID 122573180

About 3-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxymethyl]benzoic acid

3-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxymethyl]benzoic acid (PubChem CID 122573180) has the molecular formula C34H37FN2O9S and a molecular weight of 668.74 g/mol. Its IUPAC name is 3-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxymethyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxymethyl]benzoic acid
• PubChem CID: 122573180
• Molecular Formula: C34H37FN2O9S
• Molecular Weight: 668.74 g/mol
• Exact Mass: 668.22
• IUPAC Name: 3-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxymethyl]benzoic acid
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCOCCOCCOCc3cccc(C(=O)O)c3)S(C)(=O)=O)c(C3CC3)cc12
• InChI: InChI=1S/C34H37FN2O9S/c1-36-33(38)31-28-19-27(23-6-7-23)29(20-30(28)46-32(31)24-8-10-26(35)11-9-24)37(47(2,41)42)12-13-43-14-15-44-16-17-45-21-22-4-3-5-25(18-22)34(39)40/h3-5,8-11,18-20,23H,6-7,12-17,21H2,1-2H3,(H,36,38)(H,39,40)
• InChIKey: UFJLRDGVJUGUBM-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 144.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.74
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxymethyl]benzoic acid?

The IUPAC name of 3-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxymethyl]benzoic acid (CID 122573180) is 3-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxymethyl]benzoic acid.

What is the SMILES notation for 3-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxymethyl]benzoic acid?

The canonical SMILES for 3-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxymethyl]benzoic acid is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCOCCOCCOCc3cccc(C(=O)O)c3)S(C)(=O)=O)c(C3CC3)cc12.

What is the InChIKey of 3-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxymethyl]benzoic acid?

The InChIKey is UFJLRDGVJUGUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN2O9S/c1-36-33(38)31-28-19-27(23-6-7-23)29(20-30(28)46-32(31)24-8-10-26(35)11-9-24)37(47(2,41)42)12-13-43-14-15-44-16-17-45-21-22-4-3-5-25(18-22)34(39)40/h3-5,8-11,18-20,23H,6-7,12-17,21H2,1-2H3,(H,36,38)(H,39,40).

What are the key properties of 3-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxymethyl]benzoic acid?

3-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxymethyl]benzoic acid has a molecular weight of 668.74 g/mol, XLogP of 5.19, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxymethyl]benzoic acid is sourced from PubChem (CID 122573180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).