N-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-hydroxyphenyl]-2,2,3,3,4,4,5,5-octafluoropentanamide

C31H38F8N2O4 — CID 23336930

About N-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-hydroxyphenyl]-2,2,3,3,4,4,5,5-octafluoropentanamide

N-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-hydroxyphenyl]-2,2,3,3,4,4,5,5-octafluoropentanamide (PubChem CID 23336930) has the molecular formula C31H38F8N2O4 and a molecular weight of 654.64 g/mol. Its IUPAC name is N-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-hydroxyphenyl]-2,2,3,3,4,4,5,5-octafluoropentanamide.

Molecular Properties

• Compound Name: N-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-hydroxyphenyl]-2,2,3,3,4,4,5,5-octafluoropentanamide
• PubChem CID: 23336930
• Molecular Formula: C31H38F8N2O4
• Molecular Weight: 654.64 g/mol
• Exact Mass: 654.27
• IUPAC Name: N-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-hydroxyphenyl]-2,2,3,3,4,4,5,5-octafluoropentanamide
• SMILES: CCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)F)c(O)c1
• InChI: InChI=1S/C31H38F8N2O4/c1-8-22(45-23-14-11-17(27(4,5)9-2)15-19(23)28(6,7)10-3)24(43)40-18-12-13-20(21(42)16-18)41-26(44)30(36,37)31(38,39)29(34,35)25(32)33/h11-16,22,25,42H,8-10H2,1-7H3,(H,40,43)(H,41,44)
• InChIKey: HJFJCERCFVOKRI-UHFFFAOYSA-N
• XLogP: 8.67
• TPSA: 87.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.64
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-hydroxyphenyl]-2,2,3,3,4,4,5,5-octafluoropentanamide?

The IUPAC name of N-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-hydroxyphenyl]-2,2,3,3,4,4,5,5-octafluoropentanamide (CID 23336930) is N-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-hydroxyphenyl]-2,2,3,3,4,4,5,5-octafluoropentanamide.

What is the SMILES notation for N-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-hydroxyphenyl]-2,2,3,3,4,4,5,5-octafluoropentanamide?

The canonical SMILES for N-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-hydroxyphenyl]-2,2,3,3,4,4,5,5-octafluoropentanamide is CCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)F)c(O)c1.

What is the InChIKey of N-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-hydroxyphenyl]-2,2,3,3,4,4,5,5-octafluoropentanamide?

The InChIKey is HJFJCERCFVOKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F8N2O4/c1-8-22(45-23-14-11-17(27(4,5)9-2)15-19(23)28(6,7)10-3)24(43)40-18-12-13-20(21(42)16-18)41-26(44)30(36,37)31(38,39)29(34,35)25(32)33/h11-16,22,25,42H,8-10H2,1-7H3,(H,40,43)(H,41,44).

What are the key properties of N-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-hydroxyphenyl]-2,2,3,3,4,4,5,5-octafluoropentanamide?

N-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-hydroxyphenyl]-2,2,3,3,4,4,5,5-octafluoropentanamide has a molecular weight of 654.64 g/mol, XLogP of 8.67, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-hydroxyphenyl]-2,2,3,3,4,4,5,5-octafluoropentanamide is sourced from PubChem (CID 23336930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).