2-tert-butyl-6-[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]benzonitrile

C30H35NO2 — CID 145044882

IUPAC2-tert-butyl-6-[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]benzonitrile
SMILESCC(C)(C)Oc1ccc(C(C)(C)c2ccc(Oc3cccc(C(C)(C)C)c3C#N)cc2)cc1
InChIInChI=1S/C30H35NO2/c1-28(2,3)26-10-9-11-27(25(26)20-31)32-23-16-12-21(13-17-23)30(7,8)22-14-18-24(19-15-22)33-29(4,5)6/h9-19H,1-8H3
InChIKeyZBMUYDXXSJJTRN-UHFFFAOYSA-N
MW441.62 g/mol
LogP8.15
Rot. Bonds5

About 2-tert-butyl-6-[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]benzonitrile

2-tert-butyl-6-[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]benzonitrile (PubChem CID 145044882) has the molecular formula C30H35NO2 and a molecular weight of 441.62 g/mol. Its IUPAC name is 2-tert-butyl-6-[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]benzonitrile.

Molecular Properties

Compound Name2-tert-butyl-6-[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]benzonitrile
PubChem CID145044882
Molecular FormulaC30H35NO2
Molecular Weight441.62 g/mol
Exact Mass441.27
IUPAC Name2-tert-butyl-6-[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]benzonitrile
SMILESCC(C)(C)Oc1ccc(C(C)(C)c2ccc(Oc3cccc(C(C)(C)C)c3C#N)cc2)cc1
InChIInChI=1S/C30H35NO2/c1-28(2,3)26-10-9-11-27(25(26)20-31)32-23-16-12-21(13-17-23)30(7,8)22-14-18-24(19-15-22)33-29(4,5)6/h9-19H,1-8H3
InChIKeyZBMUYDXXSJJTRN-UHFFFAOYSA-N
XLogP8.15
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.62
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[4-[2-[3-[2-[4-(3-tert-butyl-2-cyanophenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]propan-2-yl]-6-methylbenzonitrile
CID 90191690
2-[4-[2-[4-[2-cyano-3-(4-methoxyphenoxy)phenoxy]phenyl]propan-2-yl]phenoxy]-6-methylbenzonitrile;methanesulfonic acid
CID 161234578
7-chloro-3-[4-[2-[4-[3-(3-chloro-2-cyanophenyl)pentan-3-yloxy]phenyl]propan-2-yl]phenoxy]-7-methylbicyclo[4.1.0]hepta-1(6),2,4-triene-2-carbonitrile
CID 70812796
2-(2-tert-butylphenoxy)-6-chlorobenzonitrile
CID 63510707
3-(2,4-ditert-butylphenoxy)benzene-1,2-dicarbonitrile
CID 57005555
2,6-diphenoxybenzonitrile
CID 71353957
1-tert-butyl-4-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]phenoxy]phenyl]sulfanylbenzene
CID 129089574
2-[4-[2-[4-[2-(3-chloro-2-cyanophenyl)butan-2-yloxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-propan-2-ylbenzonitrile
CID 89051018
N-(4-tert-butylphenyl)-4-(3-chloro-2-cyanophenoxy)benzenesulfonamide
CID 3765000
2-bromo-6-tert-butylbenzonitrile
CID 143732511
3-[4-[2-[4-(4-tert-butylphenoxy)-2-methylphenyl]propan-2-yl]phenoxy]benzonitrile
CID 134379031
2-chloro-6-[1-[4-[2-[4-[2-cyano-3-(1-iodo-2-methylbutan-2-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]propyl]benzonitrile
CID 89441356

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]benzonitrile?
The IUPAC name of 2-tert-butyl-6-[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]benzonitrile (CID 145044882) is 2-tert-butyl-6-[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]benzonitrile.
What is the SMILES notation for 2-tert-butyl-6-[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]benzonitrile?
The canonical SMILES for 2-tert-butyl-6-[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]benzonitrile is CC(C)(C)Oc1ccc(C(C)(C)c2ccc(Oc3cccc(C(C)(C)C)c3C#N)cc2)cc1.
What is the InChIKey of 2-tert-butyl-6-[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]benzonitrile?
The InChIKey is ZBMUYDXXSJJTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO2/c1-28(2,3)26-10-9-11-27(25(26)20-31)32-23-16-12-21(13-17-23)30(7,8)22-14-18-24(19-15-22)33-29(4,5)6/h9-19H,1-8H3.
What are the key properties of 2-tert-butyl-6-[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]benzonitrile?
2-tert-butyl-6-[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]benzonitrile has a molecular weight of 441.62 g/mol, XLogP of 8.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]benzonitrile is sourced from PubChem (CID 145044882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).