ethyl (Z)-4-[3-[2-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]propoxy]ethoxymethyl]phenyl]-4-hydroxy-2-oxobut-3-enoate

C38H41FN2O10S — CID 122573138

About ethyl (Z)-4-[3-[2-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]propoxy]ethoxymethyl]phenyl]-4-hydroxy-2-oxobut-3-enoate

ethyl (Z)-4-[3-[2-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]propoxy]ethoxymethyl]phenyl]-4-hydroxy-2-oxobut-3-enoate (PubChem CID 122573138) has the molecular formula C38H41FN2O10S and a molecular weight of 736.82 g/mol. Its IUPAC name is ethyl (Z)-4-[3-[2-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]propoxy]ethoxymethyl]phenyl]-4-hydroxy-2-oxobut-3-enoate.

Molecular Properties

• Compound Name: ethyl (Z)-4-[3-[2-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]propoxy]ethoxymethyl]phenyl]-4-hydroxy-2-oxobut-3-enoate
• PubChem CID: 122573138
• Molecular Formula: C38H41FN2O10S
• Molecular Weight: 736.82 g/mol
• Exact Mass: 736.25
• IUPAC Name: ethyl (Z)-4-[3-[2-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]propoxy]ethoxymethyl]phenyl]-4-hydroxy-2-oxobut-3-enoate
• SMILES: CCOC(=O)C(=O)/C=C(\O)c1cccc(COCCOCCCNS(=O)(=O)Cc2cc3oc(-c4ccc(F)cc4)c(C(=O)NC)c3cc2C2CC2)c1
• InChI: InChI=1S/C38H41FN2O10S/c1-3-50-38(45)33(43)21-32(42)27-7-4-6-24(18-27)22-49-17-16-48-15-5-14-41-52(46,47)23-28-19-34-31(20-30(28)25-8-9-25)35(37(44)40-2)36(51-34)26-10-12-29(39)13-11-26/h4,6-7,10-13,18-21,25,41-42H,3,5,8-9,14-17,22-23H2,1-2H3,(H,40,44)/b32-21-
• InChIKey: QLRQUVJJNNLFLD-QXPFVDMISA-N
• XLogP: 5.55
• TPSA: 170.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.82
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 ethyl (Z)-4-[3-[2-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]propoxy]ethoxymethyl]phenyl]-4-hydroxy-2-oxobut-3-enoate?

The IUPAC name of ethyl (Z)-4-[3-[2-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]propoxy]ethoxymethyl]phenyl]-4-hydroxy-2-oxobut-3-enoate (CID 122573138) is ethyl (Z)-4-[3-[2-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]propoxy]ethoxymethyl]phenyl]-4-hydroxy-2-oxobut-3-enoate.

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

The canonical SMILES for ethyl (Z)-4-[3-[2-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]propoxy]ethoxymethyl]phenyl]-4-hydroxy-2-oxobut-3-enoate is CCOC(=O)C(=O)/C=C(\O)c1cccc(COCCOCCCNS(=O)(=O)Cc2cc3oc(-c4ccc(F)cc4)c(C(=O)NC)c3cc2C2CC2)c1.

What is the InChIKey of ethyl (Z)-4-[3-[2-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]propoxy]ethoxymethyl]phenyl]-4-hydroxy-2-oxobut-3-enoate?

The InChIKey is QLRQUVJJNNLFLD-QXPFVDMISA-N. The full InChI is InChI=1S/C38H41FN2O10S/c1-3-50-38(45)33(43)21-32(42)27-7-4-6-24(18-27)22-49-17-16-48-15-5-14-41-52(46,47)23-28-19-34-31(20-30(28)25-8-9-25)35(37(44)40-2)36(51-34)26-10-12-29(39)13-11-26/h4,6-7,10-13,18-21,25,41-42H,3,5,8-9,14-17,22-23H2,1-2H3,(H,40,44)/b32-21-.

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

ethyl (Z)-4-[3-[2-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]propoxy]ethoxymethyl]phenyl]-4-hydroxy-2-oxobut-3-enoate has a molecular weight of 736.82 g/mol, XLogP of 5.55, 19 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (Z)-4-[3-[2-[3-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]propoxy]ethoxymethyl]phenyl]-4-hydroxy-2-oxobut-3-enoate is sourced from PubChem (CID 122573138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).