diethyl 2-[5-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]pentyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioate

C38H39F5O8S — CID 22718074

About diethyl 2-[5-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]pentyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioate

diethyl 2-[5-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]pentyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioate (PubChem CID 22718074) has the molecular formula C38H39F5O8S and a molecular weight of 750.78 g/mol. Its IUPAC name is diethyl 2-[5-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]pentyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioate.

Molecular Properties

• Compound Name: diethyl 2-[5-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]pentyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioate
• PubChem CID: 22718074
• Molecular Formula: C38H39F5O8S
• Molecular Weight: 750.78 g/mol
• Exact Mass: 750.23
• IUPAC Name: diethyl 2-[5-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]pentyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioate
• SMILES: CCOC(=O)C(CCCCCOc1ccc(C(=O)c2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1)(CCCC(F)(F)C(F)(F)F)C(=O)OCC
• InChI: InChI=1S/C38H39F5O8S/c1-3-49-34(47)36(35(48)50-4-2,20-8-21-37(39,40)38(41,42)43)19-6-5-7-22-51-28-16-11-24(12-17-28)32(46)31-29-18-15-27(45)23-30(29)52-33(31)25-9-13-26(44)14-10-25/h9-18,23,44-45H,3-8,19-22H2,1-2H3
• InChIKey: JELVGPQXXWWFJI-UHFFFAOYSA-N
• XLogP: 9.63
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.78
LogP ≤ 5	9.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[5-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]pentyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioate?

The IUPAC name of diethyl 2-[5-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]pentyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioate (CID 22718074) is diethyl 2-[5-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]pentyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioate.

What is the SMILES notation for diethyl 2-[5-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]pentyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioate?

The canonical SMILES for diethyl 2-[5-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]pentyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioate is CCOC(=O)C(CCCCCOc1ccc(C(=O)c2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1)(CCCC(F)(F)C(F)(F)F)C(=O)OCC.

What is the InChIKey of diethyl 2-[5-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]pentyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioate?

The InChIKey is JELVGPQXXWWFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39F5O8S/c1-3-49-34(47)36(35(48)50-4-2,20-8-21-37(39,40)38(41,42)43)19-6-5-7-22-51-28-16-11-24(12-17-28)32(46)31-29-18-15-27(45)23-30(29)52-33(31)25-9-13-26(44)14-10-25/h9-18,23,44-45H,3-8,19-22H2,1-2H3.

What are the key properties of diethyl 2-[5-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]pentyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioate?

diethyl 2-[5-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]pentyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioate has a molecular weight of 750.78 g/mol, XLogP of 9.63, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[5-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]pentyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioate is sourced from PubChem (CID 22718074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).