3-[(3,5-ditert-butyl-4-hydroxyphenoxy)methyl]benzonitrile

C22H27NO2 — CID 15027732

IUPAC3-[(3,5-ditert-butyl-4-hydroxyphenoxy)methyl]benzonitrile
SMILESCC(C)(C)c1cc(OCc2cccc(C#N)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C22H27NO2/c1-21(2,3)18-11-17(12-19(20(18)24)22(4,5)6)25-14-16-9-7-8-15(10-16)13-23/h7-12,24H,14H2,1-6H3
InChIKeyRBODKYFNKGYKHX-UHFFFAOYSA-N
MW337.46 g/mol
LogP5.44
Rot. Bonds3

About 3-[(3,5-ditert-butyl-4-hydroxyphenoxy)methyl]benzonitrile

3-[(3,5-ditert-butyl-4-hydroxyphenoxy)methyl]benzonitrile (PubChem CID 15027732) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is 3-[(3,5-ditert-butyl-4-hydroxyphenoxy)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(3,5-ditert-butyl-4-hydroxyphenoxy)methyl]benzonitrile
PubChem CID15027732
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Name3-[(3,5-ditert-butyl-4-hydroxyphenoxy)methyl]benzonitrile
SMILESCC(C)(C)c1cc(OCc2cccc(C#N)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C22H27NO2/c1-21(2,3)18-11-17(12-19(20(18)24)22(4,5)6)25-14-16-9-7-8-15(10-16)13-23/h7-12,24H,14H2,1-6H3
InChIKeyRBODKYFNKGYKHX-UHFFFAOYSA-N
XLogP5.44
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.46
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-tert-butylphenoxy)methyl]benzonitrile
CID 43238316
3-[(3,5-difluorophenoxy)methyl]benzonitrile
CID 62784850
3-[[5,11,17,23-tetratert-butyl-27-[(3-cyanophenyl)methoxy]-26,28-dihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]benzonitrile
CID 15866063
3-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 28561914
3-[[3-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]benzonitrile
CID 111112632
3-[[4-(methylamino)phenoxy]methyl]benzonitrile
CID 61026564
3-[[3-[[(2-hydroxy-2-methylpropyl)amino]methyl]phenoxy]methyl]benzonitrile
CID 119128637
4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzonitrile
CID 10863286
3-[(3-aminophenoxy)methyl]benzonitrile
CID 16795875
3-[(3-fluorophenyl)methoxy]benzonitrile
CID 27108743
3-[[3-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]phenoxy]methyl]benzonitrile
CID 111440156
3-[[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]methyl]benzonitrile
CID 43185656

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-ditert-butyl-4-hydroxyphenoxy)methyl]benzonitrile?
The IUPAC name of 3-[(3,5-ditert-butyl-4-hydroxyphenoxy)methyl]benzonitrile (CID 15027732) is 3-[(3,5-ditert-butyl-4-hydroxyphenoxy)methyl]benzonitrile.
What is the SMILES notation for 3-[(3,5-ditert-butyl-4-hydroxyphenoxy)methyl]benzonitrile?
The canonical SMILES for 3-[(3,5-ditert-butyl-4-hydroxyphenoxy)methyl]benzonitrile is CC(C)(C)c1cc(OCc2cccc(C#N)c2)cc(C(C)(C)C)c1O.
What is the InChIKey of 3-[(3,5-ditert-butyl-4-hydroxyphenoxy)methyl]benzonitrile?
The InChIKey is RBODKYFNKGYKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO2/c1-21(2,3)18-11-17(12-19(20(18)24)22(4,5)6)25-14-16-9-7-8-15(10-16)13-23/h7-12,24H,14H2,1-6H3.
What are the key properties of 3-[(3,5-ditert-butyl-4-hydroxyphenoxy)methyl]benzonitrile?
3-[(3,5-ditert-butyl-4-hydroxyphenoxy)methyl]benzonitrile has a molecular weight of 337.46 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-ditert-butyl-4-hydroxyphenoxy)methyl]benzonitrile is sourced from PubChem (CID 15027732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).