2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(4-chlorophenyl)-N-hydroxybutanamide

C26H36ClNO3 — CID 57239890

IUPAC2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(4-chlorophenyl)-N-hydroxybutanamide
SMILESCCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)N(O)c1ccc(Cl)cc1
InChIInChI=1S/C26H36ClNO3/c1-8-22(24(29)28(30)20-14-12-19(27)13-15-20)31-23-16-11-18(25(4,5)9-2)17-21(23)26(6,7)10-3/h11-17,22,30H,8-10H2,1-7H3
InChIKeyXDLKEBIYLFYVMN-UHFFFAOYSA-N
MW446.03 g/mol
LogP7.30
Rot. Bonds9

About 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(4-chlorophenyl)-N-hydroxybutanamide

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(4-chlorophenyl)-N-hydroxybutanamide (PubChem CID 57239890) has the molecular formula C26H36ClNO3 and a molecular weight of 446.03 g/mol. Its IUPAC name is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(4-chlorophenyl)-N-hydroxybutanamide.

Molecular Properties

Compound Name2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(4-chlorophenyl)-N-hydroxybutanamide
PubChem CID57239890
Molecular FormulaC26H36ClNO3
Molecular Weight446.03 g/mol
Exact Mass445.24
IUPAC Name2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(4-chlorophenyl)-N-hydroxybutanamide
SMILESCCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)N(O)c1ccc(Cl)cc1
InChIInChI=1S/C26H36ClNO3/c1-8-22(24(29)28(30)20-14-12-19(27)13-15-20)31-23-16-11-18(25(4,5)9-2)17-21(23)26(6,7)10-3/h11-17,22,30H,8-10H2,1-7H3
InChIKeyXDLKEBIYLFYVMN-UHFFFAOYSA-N
XLogP7.30
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.03
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-4-hydroxyphenyl)-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-hydroxyhexanamide
CID 57203285
N-[4-(2-acetylhydrazinyl)phenyl]-2-(2,4-ditert-butylphenoxy)-N-hydroxybutanamide
CID 57069575
(2S)-N-(3-amino-4-chlorophenyl)-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide
CID 92846699
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[[2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]disulfanyl]phenyl]butanamide
CID 11828951
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-3-ethylpentanoyl chloride
CID 56606464
3-[2,4-bis(2-methylbutan-2-yl)phenoxy]butan-2-ol
CID 163614465
methyl 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexanoate
CID 54082912
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(1H-1,2,4-triazol-5-yl)butanamide
CID 58676311
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(3,5-dichloro-4-ethyl-2-hydroxycyclohexa-2,4-dien-1-yl)butanamide
CID 59929261
2-[4-methyl-2-(2-methylbutan-2-yl)phenoxy]butanoyl chloride
CID 19391870
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(3-chloro-2-hydroxy-5-isothiocyanato-4-methylphenyl)butanamide
CID 21426824
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

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(4-chlorophenyl)-N-hydroxybutanamide?
The IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(4-chlorophenyl)-N-hydroxybutanamide (CID 57239890) is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(4-chlorophenyl)-N-hydroxybutanamide.
What is the SMILES notation for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(4-chlorophenyl)-N-hydroxybutanamide?
The canonical SMILES for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(4-chlorophenyl)-N-hydroxybutanamide is CCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)N(O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(4-chlorophenyl)-N-hydroxybutanamide?
The InChIKey is XDLKEBIYLFYVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36ClNO3/c1-8-22(24(29)28(30)20-14-12-19(27)13-15-20)31-23-16-11-18(25(4,5)9-2)17-21(23)26(6,7)10-3/h11-17,22,30H,8-10H2,1-7H3.
What are the key properties of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(4-chlorophenyl)-N-hydroxybutanamide?
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(4-chlorophenyl)-N-hydroxybutanamide has a molecular weight of 446.03 g/mol, XLogP of 7.30, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(4-chlorophenyl)-N-hydroxybutanamide is sourced from PubChem (CID 57239890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).