2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-hydroxy-4-(2,2,3,3,4,4,5,5-octafluoropentanoylamino)phenyl]hexanamide

C33H42F8N2O4 — CID 14473107

IUPAC2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-hydroxy-4-(2,2,3,3,4,4,5,5-octafluoropentanoylamino)phenyl]hexanamide
SMILESCCCCC(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
InChIInChI=1S/C33H42F8N2O4/c1-8-11-12-25(47-24-16-13-19(29(4,5)9-2)17-21(24)30(6,7)10-3)26(45)42-20-14-15-22(23(44)18-20)43-28(46)32(38,39)33(40,41)31(36,37)27(34)35/h13-18,25,27,44H,8-12H2,1-7H3,(H,42,45)(H,43,46)
InChIKeyYQTBVQGDWOBHRU-UHFFFAOYSA-N
MW682.69 g/mol
LogP9.45
Rot. Bonds16

About 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-hydroxy-4-(2,2,3,3,4,4,5,5-octafluoropentanoylamino)phenyl]hexanamide

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-hydroxy-4-(2,2,3,3,4,4,5,5-octafluoropentanoylamino)phenyl]hexanamide (PubChem CID 14473107) has the molecular formula C33H42F8N2O4 and a molecular weight of 682.69 g/mol. Its IUPAC name is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-hydroxy-4-(2,2,3,3,4,4,5,5-octafluoropentanoylamino)phenyl]hexanamide.

Molecular Properties

Compound Name2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-hydroxy-4-(2,2,3,3,4,4,5,5-octafluoropentanoylamino)phenyl]hexanamide
PubChem CID14473107
Molecular FormulaC33H42F8N2O4
Molecular Weight682.69 g/mol
Exact Mass682.30
IUPAC Name2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-hydroxy-4-(2,2,3,3,4,4,5,5-octafluoropentanoylamino)phenyl]hexanamide
SMILESCCCCC(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
InChIInChI=1S/C33H42F8N2O4/c1-8-11-12-25(47-24-16-13-19(29(4,5)9-2)17-21(24)30(6,7)10-3)26(45)42-20-14-15-22(23(44)18-20)43-28(46)32(38,39)33(40,41)31(36,37)27(34)35/h13-18,25,27,44H,8-12H2,1-7H3,(H,42,45)(H,43,46)
InChIKeyYQTBVQGDWOBHRU-UHFFFAOYSA-N
XLogP9.45
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.69
LogP ≤ 59.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-hydroxy-4-(2,2,3,3,4,4,5,5-octafluoropentanoylamino)phenyl]hexanamide?
The IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-hydroxy-4-(2,2,3,3,4,4,5,5-octafluoropentanoylamino)phenyl]hexanamide (CID 14473107) is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-hydroxy-4-(2,2,3,3,4,4,5,5-octafluoropentanoylamino)phenyl]hexanamide.
What is the SMILES notation for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-hydroxy-4-(2,2,3,3,4,4,5,5-octafluoropentanoylamino)phenyl]hexanamide?
The canonical SMILES for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-hydroxy-4-(2,2,3,3,4,4,5,5-octafluoropentanoylamino)phenyl]hexanamide is CCCCC(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 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-hydroxy-4-(2,2,3,3,4,4,5,5-octafluoropentanoylamino)phenyl]hexanamide?
The InChIKey is YQTBVQGDWOBHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42F8N2O4/c1-8-11-12-25(47-24-16-13-19(29(4,5)9-2)17-21(24)30(6,7)10-3)26(45)42-20-14-15-22(23(44)18-20)43-28(46)32(38,39)33(40,41)31(36,37)27(34)35/h13-18,25,27,44H,8-12H2,1-7H3,(H,42,45)(H,43,46).
What are the key properties of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-hydroxy-4-(2,2,3,3,4,4,5,5-octafluoropentanoylamino)phenyl]hexanamide?
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-hydroxy-4-(2,2,3,3,4,4,5,5-octafluoropentanoylamino)phenyl]hexanamide has a molecular weight of 682.69 g/mol, XLogP of 9.45, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-hydroxy-4-(2,2,3,3,4,4,5,5-octafluoropentanoylamino)phenyl]hexanamide is sourced from PubChem (CID 14473107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).