[2-hydroxy-5-(hydroxymethyl)-6-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]hexyl] 2-tert-butyl-4,4-dimethylpentanoate

C34H45F3O6S — CID 155238642

About [2-hydroxy-5-(hydroxymethyl)-6-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]hexyl] 2-tert-butyl-4,4-dimethylpentanoate

[2-hydroxy-5-(hydroxymethyl)-6-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]hexyl] 2-tert-butyl-4,4-dimethylpentanoate (PubChem CID 155238642) has the molecular formula C34H45F3O6S and a molecular weight of 638.79 g/mol. Its IUPAC name is [2-hydroxy-5-(hydroxymethyl)-6-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]hexyl] 2-tert-butyl-4,4-dimethylpentanoate.

Molecular Properties

• Compound Name: [2-hydroxy-5-(hydroxymethyl)-6-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]hexyl] 2-tert-butyl-4,4-dimethylpentanoate
• PubChem CID: 155238642
• Molecular Formula: C34H45F3O6S
• Molecular Weight: 638.79 g/mol
• Exact Mass: 638.29
• IUPAC Name: [2-hydroxy-5-(hydroxymethyl)-6-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]hexyl] 2-tert-butyl-4,4-dimethylpentanoate
• SMILES: COc1ccc(-c2cc3ccc(OCC(CO)CCC(O)COC(=O)C(CC(C)(C)C)C(C)(C)C)cc3s2)c(C(F)(F)F)c1
• InChI: InChI=1S/C34H45F3O6S/c1-32(2,3)17-28(33(4,5)6)31(40)43-20-23(39)10-8-21(18-38)19-42-25-11-9-22-14-30(44-29(22)16-25)26-13-12-24(41-7)15-27(26)34(35,36)37/h9,11-16,21,23,28,38-39H,8,10,17-20H2,1-7H3
• InChIKey: RIYBILLKMGUDMH-UHFFFAOYSA-N
• XLogP: 8.37
• TPSA: 85.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.79
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-5-(hydroxymethyl)-6-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]hexyl] 2-tert-butyl-4,4-dimethylpentanoate?

The IUPAC name of [2-hydroxy-5-(hydroxymethyl)-6-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]hexyl] 2-tert-butyl-4,4-dimethylpentanoate (CID 155238642) is [2-hydroxy-5-(hydroxymethyl)-6-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]hexyl] 2-tert-butyl-4,4-dimethylpentanoate.

What is the SMILES notation for [2-hydroxy-5-(hydroxymethyl)-6-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]hexyl] 2-tert-butyl-4,4-dimethylpentanoate?

The canonical SMILES for [2-hydroxy-5-(hydroxymethyl)-6-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]hexyl] 2-tert-butyl-4,4-dimethylpentanoate is COc1ccc(-c2cc3ccc(OCC(CO)CCC(O)COC(=O)C(CC(C)(C)C)C(C)(C)C)cc3s2)c(C(F)(F)F)c1.

What is the InChIKey of [2-hydroxy-5-(hydroxymethyl)-6-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]hexyl] 2-tert-butyl-4,4-dimethylpentanoate?

The InChIKey is RIYBILLKMGUDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45F3O6S/c1-32(2,3)17-28(33(4,5)6)31(40)43-20-23(39)10-8-21(18-38)19-42-25-11-9-22-14-30(44-29(22)16-25)26-13-12-24(41-7)15-27(26)34(35,36)37/h9,11-16,21,23,28,38-39H,8,10,17-20H2,1-7H3.

What are the key properties of [2-hydroxy-5-(hydroxymethyl)-6-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]hexyl] 2-tert-butyl-4,4-dimethylpentanoate?

[2-hydroxy-5-(hydroxymethyl)-6-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]hexyl] 2-tert-butyl-4,4-dimethylpentanoate has a molecular weight of 638.79 g/mol, XLogP of 8.37, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hydroxy-5-(hydroxymethyl)-6-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]hexyl] 2-tert-butyl-4,4-dimethylpentanoate is sourced from PubChem (CID 155238642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).