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

C36H35FN2O8S — CID 122573336

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

4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxymethyl]naphthalene-1-carboxylic acid (PubChem CID 122573336) has the molecular formula C36H35FN2O8S and a molecular weight of 674.75 g/mol. Its IUPAC name is 4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxymethyl]naphthalene-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxymethyl]naphthalene-1-carboxylic acid
• PubChem CID: 122573336
• Molecular Formula: C36H35FN2O8S
• Molecular Weight: 674.75 g/mol
• Exact Mass: 674.21
• IUPAC Name: 4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxymethyl]naphthalene-1-carboxylic acid
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCOCCOCc3ccc(C(=O)O)c4ccccc34)S(C)(=O)=O)c(C3CC3)cc12
• InChI: InChI=1S/C36H35FN2O8S/c1-38-35(40)33-30-19-29(22-7-8-22)31(20-32(30)47-34(33)23-9-12-25(37)13-10-23)39(48(2,43)44)15-16-45-17-18-46-21-24-11-14-28(36(41)42)27-6-4-3-5-26(24)27/h3-6,9-14,19-20,22H,7-8,15-18,21H2,1-2H3,(H,38,40)(H,41,42)
• InChIKey: MAMFABXSXCFJDH-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 135.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.75
LogP ≤ 5	6.33
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 4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxymethyl]naphthalene-1-carboxylic acid?

The IUPAC name of 4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxymethyl]naphthalene-1-carboxylic acid (CID 122573336) is 4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxymethyl]naphthalene-1-carboxylic acid.

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

The canonical SMILES for 4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxymethyl]naphthalene-1-carboxylic acid is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCOCCOCc3ccc(C(=O)O)c4ccccc34)S(C)(=O)=O)c(C3CC3)cc12.

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

The InChIKey is MAMFABXSXCFJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35FN2O8S/c1-38-35(40)33-30-19-29(22-7-8-22)31(20-32(30)47-34(33)23-9-12-25(37)13-10-23)39(48(2,43)44)15-16-45-17-18-46-21-24-11-14-28(36(41)42)27-6-4-3-5-26(24)27/h3-6,9-14,19-20,22H,7-8,15-18,21H2,1-2H3,(H,38,40)(H,41,42).

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

4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxymethyl]naphthalene-1-carboxylic acid has a molecular weight of 674.75 g/mol, XLogP of 6.33, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxymethyl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 122573336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).