2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-tert-butyl-5-hydroxybenzamide

C27H39NO3 — CID 19373450

IUPAC2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-tert-butyl-5-hydroxybenzamide
SMILESCCC(C)(C)c1ccc(Oc2ccc(O)cc2C(=O)NC(C)(C)C)c(C(C)(C)CC)c1
InChIInChI=1S/C27H39NO3/c1-10-26(6,7)18-12-14-23(21(16-18)27(8,9)11-2)31-22-15-13-19(29)17-20(22)24(30)28-25(3,4)5/h12-17,29H,10-11H2,1-9H3,(H,28,30)
InChIKeyRFLLNFDWPNIFCE-UHFFFAOYSA-N
MW425.61 g/mol
LogP7.09
Rot. Bonds7

About 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-tert-butyl-5-hydroxybenzamide

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-tert-butyl-5-hydroxybenzamide (PubChem CID 19373450) has the molecular formula C27H39NO3 and a molecular weight of 425.61 g/mol. Its IUPAC name is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-tert-butyl-5-hydroxybenzamide.

Molecular Properties

Compound Name2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-tert-butyl-5-hydroxybenzamide
PubChem CID19373450
Molecular FormulaC27H39NO3
Molecular Weight425.61 g/mol
Exact Mass425.29
IUPAC Name2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-tert-butyl-5-hydroxybenzamide
SMILESCCC(C)(C)c1ccc(Oc2ccc(O)cc2C(=O)NC(C)(C)C)c(C(C)(C)CC)c1
InChIInChI=1S/C27H39NO3/c1-10-26(6,7)18-12-14-23(21(16-18)27(8,9)11-2)31-22-15-13-19(29)17-20(22)24(30)28-25(3,4)5/h12-17,29H,10-11H2,1-9H3,(H,28,30)
InChIKeyRFLLNFDWPNIFCE-UHFFFAOYSA-N
XLogP7.09
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 ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-5-(methoxymethyl)benzoate
CID 19373458
[2,4-bis(2-methylbutan-2-yl)phenyl] 4-hydroxybenzoate
CID 20611974
methyl 3-[[5-amino-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]benzoyl]amino]benzoate
CID 19385793
[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]phenyl]hydrazine
CID 91743230
1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-(2,5-dihydroxyphenyl)urea
CID 20615731
1-O-[2,4-bis(2-methylbutan-2-yl)phenyl] 2-O-[2-(2-methylbutan-2-yl)phenyl] benzene-1,2-dicarboxylate
CID 21340048
methyl 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexanoate
CID 54082912
[2,4-bis(2-methylbutan-2-yl)phenyl] dihydrogen phosphite
CID 19899887
3-[2,4-bis(2-methylbutan-2-yl)phenoxy]butan-2-ol
CID 163614465
[2,4-bis(2-methylbutan-2-yl)phenyl] 3,5-ditert-butylbenzoate
CID 57060342
N-[1-[2,4-bis(2-methylbutan-2-yl)phenoxy]butan-2-yl]-1-hydroxynaphthalene-2-carboxamide
CID 70568421
1-butoxy-2,4-bis(2-methylbutan-2-yl)benzene;ethane
CID 145478769

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-tert-butyl-5-hydroxybenzamide?
The IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-tert-butyl-5-hydroxybenzamide (CID 19373450) is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-tert-butyl-5-hydroxybenzamide.
What is the SMILES notation for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-tert-butyl-5-hydroxybenzamide?
The canonical SMILES for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-tert-butyl-5-hydroxybenzamide is CCC(C)(C)c1ccc(Oc2ccc(O)cc2C(=O)NC(C)(C)C)c(C(C)(C)CC)c1.
What is the InChIKey of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-tert-butyl-5-hydroxybenzamide?
The InChIKey is RFLLNFDWPNIFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO3/c1-10-26(6,7)18-12-14-23(21(16-18)27(8,9)11-2)31-22-15-13-19(29)17-20(22)24(30)28-25(3,4)5/h12-17,29H,10-11H2,1-9H3,(H,28,30).
What are the key properties of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-tert-butyl-5-hydroxybenzamide?
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-tert-butyl-5-hydroxybenzamide has a molecular weight of 425.61 g/mol, XLogP of 7.09, 7 rotatable bonds, 2 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-tert-butyl-5-hydroxybenzamide is sourced from PubChem (CID 19373450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).