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

C35H35FN2O10S — CID 154491320

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

4-[4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxymethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 154491320) has the molecular formula C35H35FN2O10S and a molecular weight of 694.73 g/mol. Its IUPAC name is 4-[4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxymethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

• Compound Name: 4-[4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxymethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
• PubChem CID: 154491320
• Molecular Formula: C35H35FN2O10S
• Molecular Weight: 694.73 g/mol
• Exact Mass: 694.20
• IUPAC Name: 4-[4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxymethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCOCCOCc3ccc(C(O)=CC(=O)C(=O)O)cc3)S(C)(=O)=O)c(C3CC3)cc12
• InChI: InChI=1S/C35H35FN2O10S/c1-37-34(41)32-27-17-26(22-7-8-22)28(18-31(27)48-33(32)24-9-11-25(36)12-10-24)38(49(2,44)45)13-14-46-15-16-47-20-21-3-5-23(6-4-21)29(39)19-30(40)35(42)43/h3-6,9-12,17-19,22,39H,7-8,13-16,20H2,1-2H3,(H,37,41)(H,42,43)
• InChIKey: HDOOZSXDKDSEPN-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 172.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.73
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxymethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid (CID 154491320) is 4-[4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxymethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid.

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

The canonical SMILES for 4-[4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxymethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCOCCOCc3ccc(C(O)=CC(=O)C(=O)O)cc3)S(C)(=O)=O)c(C3CC3)cc12.

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

The InChIKey is HDOOZSXDKDSEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FN2O10S/c1-37-34(41)32-27-17-26(22-7-8-22)28(18-31(27)48-33(32)24-9-11-25(36)12-10-24)38(49(2,44)45)13-14-46-15-16-47-20-21-3-5-23(6-4-21)29(39)19-30(40)35(42)43/h3-6,9-12,17-19,22,39H,7-8,13-16,20H2,1-2H3,(H,37,41)(H,42,43).

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

4-[4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxymethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 694.73 g/mol, XLogP of 5.03, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxymethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 154491320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).