2-(2,4-ditert-butylphenoxy)-N-(2-hydroxy-5-methylphenyl)hexanamide

C27H39NO3 — CID 57494976

IUPAC2-(2,4-ditert-butylphenoxy)-N-(2-hydroxy-5-methylphenyl)hexanamide
SMILESCCCCC(Oc1ccc(C(C)(C)C)cc1C(C)(C)C)C(=O)Nc1cc(C)ccc1O
InChIInChI=1S/C27H39NO3/c1-9-10-11-24(25(30)28-21-16-18(2)12-14-22(21)29)31-23-15-13-19(26(3,4)5)17-20(23)27(6,7)8/h12-17,24,29H,9-11H2,1-8H3,(H,28,30)
InChIKeyGZKTZPGVQVIVSI-UHFFFAOYSA-N
MW425.61 g/mol
LogP6.87
Rot. Bonds7

About 2-(2,4-ditert-butylphenoxy)-N-(2-hydroxy-5-methylphenyl)hexanamide

2-(2,4-ditert-butylphenoxy)-N-(2-hydroxy-5-methylphenyl)hexanamide (PubChem CID 57494976) has the molecular formula C27H39NO3 and a molecular weight of 425.61 g/mol. Its IUPAC name is 2-(2,4-ditert-butylphenoxy)-N-(2-hydroxy-5-methylphenyl)hexanamide.

Molecular Properties

Compound Name2-(2,4-ditert-butylphenoxy)-N-(2-hydroxy-5-methylphenyl)hexanamide
PubChem CID57494976
Molecular FormulaC27H39NO3
Molecular Weight425.61 g/mol
Exact Mass425.29
IUPAC Name2-(2,4-ditert-butylphenoxy)-N-(2-hydroxy-5-methylphenyl)hexanamide
SMILESCCCCC(Oc1ccc(C(C)(C)C)cc1C(C)(C)C)C(=O)Nc1cc(C)ccc1O
InChIInChI=1S/C27H39NO3/c1-9-10-11-24(25(30)28-21-16-18(2)12-14-22(21)29)31-23-15-13-19(26(3,4)5)17-20(23)27(6,7)8/h12-17,24,29H,9-11H2,1-8H3,(H,28,30)
InChIKeyGZKTZPGVQVIVSI-UHFFFAOYSA-N
XLogP6.87
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.61
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Benzenepropanamide, 3-((2-(2,4-bis(1,1-dimethylpropyl)phenoxy)-1-oxobutyl)amino)-N-(2-methoxyphenyl)-beta-oxo-
CID 119780
2-(2-(tert-Butyl)phenoxy)-N-(4-hydroxyphenyl)acetamide
CID 2975850
2-(2,4-Bis(1,1-dimethylpropyl)phenoxy)-N-(4-((2,2,3,3,4,4,4-heptafluoro-1-oxobutyl)amino)-3-hydroxyphenyl)hexanamide
CID 102904
2-(2,4-Bis(1,1-dimethylpropyl)phenoxy)-N-(3-hydroxy-4-((2,2,3,3,4,4,5,5-octafluoro-1-oxopentyl)amino)phenyl)hexanamide
CID 14473107
N-hydroxy-6-[(12S,15Z)-19-methoxy-11-oxo-3,13-dioxa-10-azatricyclo[15.3.1.04,9]henicosa-1(21),4,6,8,15,17,19-heptaen-12-yl]hexanamide
CID 25227504
N-(5-tert-butyl-2-methoxyphenyl)oxolane-2-carboxamide
CID 2970365
2-(2,6-dimethylphenoxy)-N-(2-hydroxyphenyl)acetamide
CID 2879149
3-[[2-(4-tert-butylphenoxy)acetyl]amino]benzoic Acid
CID 1363752
N-hydroxy-6-[(15Z)-19-methoxy-11-oxo-3,13-dioxa-10-azatricyclo[15.3.1.04,9]henicosa-1(21),4,6,8,15,17,19-heptaen-12-yl]hexanamide
CID 25066548
N-hydroxy-6-(19-methoxy-11-oxo-3,13-dioxa-10-azatricyclo[15.3.1.04,9]henicosa-1(20),4,6,8,17(21),18-hexaen-12-yl)hexanamide
CID 25066549
Prop-2-ynyl 4-hydroxy-3-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]amino]benzoate
CID 137655939
Nampt activator-3
CID 164545187

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-ditert-butylphenoxy)-N-(2-hydroxy-5-methylphenyl)hexanamide?
The IUPAC name of 2-(2,4-ditert-butylphenoxy)-N-(2-hydroxy-5-methylphenyl)hexanamide (CID 57494976) is 2-(2,4-ditert-butylphenoxy)-N-(2-hydroxy-5-methylphenyl)hexanamide.
What is the SMILES notation for 2-(2,4-ditert-butylphenoxy)-N-(2-hydroxy-5-methylphenyl)hexanamide?
The canonical SMILES for 2-(2,4-ditert-butylphenoxy)-N-(2-hydroxy-5-methylphenyl)hexanamide is CCCCC(Oc1ccc(C(C)(C)C)cc1C(C)(C)C)C(=O)Nc1cc(C)ccc1O.
What is the InChIKey of 2-(2,4-ditert-butylphenoxy)-N-(2-hydroxy-5-methylphenyl)hexanamide?
The InChIKey is GZKTZPGVQVIVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO3/c1-9-10-11-24(25(30)28-21-16-18(2)12-14-22(21)29)31-23-15-13-19(26(3,4)5)17-20(23)27(6,7)8/h12-17,24,29H,9-11H2,1-8H3,(H,28,30).
What are the key properties of 2-(2,4-ditert-butylphenoxy)-N-(2-hydroxy-5-methylphenyl)hexanamide?
2-(2,4-ditert-butylphenoxy)-N-(2-hydroxy-5-methylphenyl)hexanamide has a molecular weight of 425.61 g/mol, XLogP of 6.87, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-ditert-butylphenoxy)-N-(2-hydroxy-5-methylphenyl)hexanamide is sourced from PubChem (CID 57494976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).