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

C32H41F7N2O5 — CID 57111497

IUPAC5-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-hydroxyphenyl]-N-hydroxyhexanamide
SMILESCCC(C)(C)c1ccc(OC(C)CCCC(=O)N(O)c2ccc(O)c(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c2)c(C(C)(C)CC)c1
InChIInChI=1S/C32H41F7N2O5/c1-8-28(4,5)20-13-16-25(22(17-20)29(6,7)9-2)46-19(3)11-10-12-26(43)41(45)21-14-15-24(42)23(18-21)40-27(44)30(33,34)31(35,36)32(37,38)39/h13-19,42,45H,8-12H2,1-7H3,(H,40,44)
InChIKeyVRJJVVGPNLOVIM-UHFFFAOYSA-N
MW666.68 g/mol
LogP8.90
Rot. Bonds14

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

5-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-hydroxyphenyl]-N-hydroxyhexanamide (PubChem CID 57111497) has the molecular formula C32H41F7N2O5 and a molecular weight of 666.68 g/mol. Its IUPAC name is 5-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-hydroxyphenyl]-N-hydroxyhexanamide.

Molecular Properties

Compound Name5-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-hydroxyphenyl]-N-hydroxyhexanamide
PubChem CID57111497
Molecular FormulaC32H41F7N2O5
Molecular Weight666.68 g/mol
Exact Mass666.29
IUPAC Name5-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-hydroxyphenyl]-N-hydroxyhexanamide
SMILESCCC(C)(C)c1ccc(OC(C)CCCC(=O)N(O)c2ccc(O)c(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c2)c(C(C)(C)CC)c1
InChIInChI=1S/C32H41F7N2O5/c1-8-28(4,5)20-13-16-25(22(17-20)29(6,7)9-2)46-19(3)11-10-12-26(43)41(45)21-14-15-24(42)23(18-21)40-27(44)30(33,34)31(35,36)32(37,38)39/h13-19,42,45H,8-12H2,1-7H3,(H,40,44)
InChIKeyVRJJVVGPNLOVIM-UHFFFAOYSA-N
XLogP8.90
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.68
LogP ≤ 58.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-hydroxyphenyl]-2,2,3,3,4,4,4-heptafluorobutanamide
CID 3920522
N-(3-amino-4-hydroxyphenyl)-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-hydroxyhexanamide
CID 57203285
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
N-[4-acetamido-5-chloro-2-hydroxy-3-(2,2,3,3,3-pentafluoropropanoylamino)phenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide
CID 102370757
1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-(2,5-dihydroxyphenyl)urea
CID 20615731
3-[2,4-bis(2-methylbutan-2-yl)phenoxy]butan-2-ol
CID 163614465
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexan-1-ol;hydrochloride
CID 70357884
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(4-chlorophenyl)-N-hydroxybutanamide
CID 57239890
methyl 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexanoate
CID 54082912
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4-fluorophenyl)carbamoylamino]-3-hydroxyphenyl]hexanamide
CID 14029125
N-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-hydroxyphenyl]-5-fluoropentanamide
CID 101292230
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-(1,1,2,2,3,3,4-heptafluorobutylamino)-3-hydroxyphenyl]butanamide
CID 88713806

Frequently Asked Questions

What is the IUPAC name of 5-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-hydroxyphenyl]-N-hydroxyhexanamide?
The IUPAC name of 5-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-hydroxyphenyl]-N-hydroxyhexanamide (CID 57111497) is 5-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-hydroxyphenyl]-N-hydroxyhexanamide.
What is the SMILES notation for 5-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-hydroxyphenyl]-N-hydroxyhexanamide?
The canonical SMILES for 5-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-hydroxyphenyl]-N-hydroxyhexanamide is CCC(C)(C)c1ccc(OC(C)CCCC(=O)N(O)c2ccc(O)c(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c2)c(C(C)(C)CC)c1.
What is the InChIKey of 5-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-hydroxyphenyl]-N-hydroxyhexanamide?
The InChIKey is VRJJVVGPNLOVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41F7N2O5/c1-8-28(4,5)20-13-16-25(22(17-20)29(6,7)9-2)46-19(3)11-10-12-26(43)41(45)21-14-15-24(42)23(18-21)40-27(44)30(33,34)31(35,36)32(37,38)39/h13-19,42,45H,8-12H2,1-7H3,(H,40,44).
What are the key properties of 5-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-hydroxyphenyl]-N-hydroxyhexanamide?
5-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-hydroxyphenyl]-N-hydroxyhexanamide has a molecular weight of 666.68 g/mol, XLogP of 8.90, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-hydroxyphenyl]-N-hydroxyhexanamide is sourced from PubChem (CID 57111497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).