3-[4-[2-[4-(4-tert-butylphenoxy)-2-methylphenyl]propan-2-yl]phenoxy]benzonitrile

C33H33NO2 — CID 134379031

IUPAC3-[4-[2-[4-(4-tert-butylphenoxy)-2-methylphenyl]propan-2-yl]phenoxy]benzonitrile
SMILESCc1cc(Oc2ccc(C(C)(C)C)cc2)ccc1C(C)(C)c1ccc(Oc2cccc(C#N)c2)cc1
InChIInChI=1S/C33H33NO2/c1-23-20-30(36-27-14-10-25(11-15-27)32(2,3)4)18-19-31(23)33(5,6)26-12-16-28(17-13-26)35-29-9-7-8-24(21-29)22-34/h7-21H,1-6H3
InChIKeyNXKBZGZCGVBYGY-UHFFFAOYSA-N
MW475.63 g/mol
LogP9.07
Rot. Bonds6

About 3-[4-[2-[4-(4-tert-butylphenoxy)-2-methylphenyl]propan-2-yl]phenoxy]benzonitrile

3-[4-[2-[4-(4-tert-butylphenoxy)-2-methylphenyl]propan-2-yl]phenoxy]benzonitrile (PubChem CID 134379031) has the molecular formula C33H33NO2 and a molecular weight of 475.63 g/mol. Its IUPAC name is 3-[4-[2-[4-(4-tert-butylphenoxy)-2-methylphenyl]propan-2-yl]phenoxy]benzonitrile.

Molecular Properties

Compound Name3-[4-[2-[4-(4-tert-butylphenoxy)-2-methylphenyl]propan-2-yl]phenoxy]benzonitrile
PubChem CID134379031
Molecular FormulaC33H33NO2
Molecular Weight475.63 g/mol
Exact Mass475.25
IUPAC Name3-[4-[2-[4-(4-tert-butylphenoxy)-2-methylphenyl]propan-2-yl]phenoxy]benzonitrile
SMILESCc1cc(Oc2ccc(C(C)(C)C)cc2)ccc1C(C)(C)c1ccc(Oc2cccc(C#N)c2)cc1
InChIInChI=1S/C33H33NO2/c1-23-20-30(36-27-14-10-25(11-15-27)32(2,3)4)18-19-31(23)33(5,6)26-12-16-28(17-13-26)35-29-9-7-8-24(21-29)22-34/h7-21H,1-6H3
InChIKeyNXKBZGZCGVBYGY-UHFFFAOYSA-N
XLogP9.07
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.63
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-hydrazinyl-3-methylphenoxy)benzonitrile
CID 118138183
1-tert-butyl-3-(4-tert-butylphenoxy)benzene
CID 58542650
1,2-dimethyl-3-[2-(4-phenoxyphenyl)propan-2-yl]benzene
CID 19885717
(3-cyanophenyl) 4-tert-butylbenzoate
CID 18290142
3-(4-formylphenoxy)benzonitrile
CID 13238539
3-(4-methyl-3-nitrophenoxy)benzonitrile
CID 54059022
4-(5-tert-butyl-2-methylphenoxy)benzonitrile
CID 140898828
3-(3-ethylphenoxy)benzonitrile
CID 66843456
3-[3-(dimethylamino)phenoxy]benzonitrile
CID 102818049
3-(3-ethoxyphenoxy)benzonitrile
CID 66843791
3-(1,3-benzodioxol-5-yloxy)benzonitrile
CID 66843549
4-(3-methoxyphenoxy)benzonitrile
CID 15643687

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-(4-tert-butylphenoxy)-2-methylphenyl]propan-2-yl]phenoxy]benzonitrile?
The IUPAC name of 3-[4-[2-[4-(4-tert-butylphenoxy)-2-methylphenyl]propan-2-yl]phenoxy]benzonitrile (CID 134379031) is 3-[4-[2-[4-(4-tert-butylphenoxy)-2-methylphenyl]propan-2-yl]phenoxy]benzonitrile.
What is the SMILES notation for 3-[4-[2-[4-(4-tert-butylphenoxy)-2-methylphenyl]propan-2-yl]phenoxy]benzonitrile?
The canonical SMILES for 3-[4-[2-[4-(4-tert-butylphenoxy)-2-methylphenyl]propan-2-yl]phenoxy]benzonitrile is Cc1cc(Oc2ccc(C(C)(C)C)cc2)ccc1C(C)(C)c1ccc(Oc2cccc(C#N)c2)cc1.
What is the InChIKey of 3-[4-[2-[4-(4-tert-butylphenoxy)-2-methylphenyl]propan-2-yl]phenoxy]benzonitrile?
The InChIKey is NXKBZGZCGVBYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33NO2/c1-23-20-30(36-27-14-10-25(11-15-27)32(2,3)4)18-19-31(23)33(5,6)26-12-16-28(17-13-26)35-29-9-7-8-24(21-29)22-34/h7-21H,1-6H3.
What are the key properties of 3-[4-[2-[4-(4-tert-butylphenoxy)-2-methylphenyl]propan-2-yl]phenoxy]benzonitrile?
3-[4-[2-[4-(4-tert-butylphenoxy)-2-methylphenyl]propan-2-yl]phenoxy]benzonitrile has a molecular weight of 475.63 g/mol, XLogP of 9.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[4-(4-tert-butylphenoxy)-2-methylphenyl]propan-2-yl]phenoxy]benzonitrile is sourced from PubChem (CID 134379031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).