2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxy]acetic acid

C29H34FNO9S — CID 158385436

About 2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxy]acetic acid

2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxy]acetic acid (PubChem CID 158385436) has the molecular formula C29H34FNO9S and a molecular weight of 591.65 g/mol. Its IUPAC name is 2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxy]acetic acid
• PubChem CID: 158385436
• Molecular Formula: C29H34FNO9S
• Molecular Weight: 591.65 g/mol
• Exact Mass: 591.19
• IUPAC Name: 2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxy]acetic acid
• SMILES: CCC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCOCCOCCOCC(=O)O)S(C)(=O)=O)c(C3CC3)cc12
• InChI: InChI=1S/C29H34FNO9S/c1-3-25(32)28-23-16-22(19-4-5-19)24(17-26(23)40-29(28)20-6-8-21(30)9-7-20)31(41(2,35)36)10-11-37-12-13-38-14-15-39-18-27(33)34/h6-9,16-17,19H,3-5,10-15,18H2,1-2H3,(H,33,34)
• InChIKey: VHTUTSDHOZTNTJ-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 132.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.65
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
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 2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxy]acetic acid?

The IUPAC name of 2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxy]acetic acid (CID 158385436) is 2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxy]acetic acid.

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

The canonical SMILES for 2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxy]acetic acid is CCC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCOCCOCCOCC(=O)O)S(C)(=O)=O)c(C3CC3)cc12.

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

The InChIKey is VHTUTSDHOZTNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FNO9S/c1-3-25(32)28-23-16-22(19-4-5-19)24(17-26(23)40-29(28)20-6-8-21(30)9-7-20)31(41(2,35)36)10-11-37-12-13-38-14-15-39-18-27(33)34/h6-9,16-17,19H,3-5,10-15,18H2,1-2H3,(H,33,34).

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

2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxy]acetic acid has a molecular weight of 591.65 g/mol, XLogP of 4.61, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxy]acetic acid is sourced from PubChem (CID 158385436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).