2-[2-(4-hydroxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentyl]-3-methylbutanedinitrile

C26H32N2O2 — CID 58325724

IUPAC2-[2-(4-hydroxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentyl]-3-methylbutanedinitrile
SMILESCC(CC(CC(C#N)C(C)C#N)c1ccc(O)cc1)c1ccc(OC(C)(C)C)cc1
InChIInChI=1S/C26H32N2O2/c1-18(20-8-12-25(13-9-20)30-26(3,4)5)14-22(15-23(17-28)19(2)16-27)21-6-10-24(29)11-7-21/h6-13,18-19,22-23,29H,14-15H2,1-5H3
InChIKeyKZWGQEOKKAZHGS-UHFFFAOYSA-N
MW404.55 g/mol
LogP6.54
Rot. Bonds8

About 2-[2-(4-hydroxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentyl]-3-methylbutanedinitrile

2-[2-(4-hydroxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentyl]-3-methylbutanedinitrile (PubChem CID 58325724) has the molecular formula C26H32N2O2 and a molecular weight of 404.55 g/mol. Its IUPAC name is 2-[2-(4-hydroxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentyl]-3-methylbutanedinitrile.

Molecular Properties

Compound Name2-[2-(4-hydroxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentyl]-3-methylbutanedinitrile
PubChem CID58325724
Molecular FormulaC26H32N2O2
Molecular Weight404.55 g/mol
Exact Mass404.25
IUPAC Name2-[2-(4-hydroxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentyl]-3-methylbutanedinitrile
SMILESCC(CC(CC(C#N)C(C)C#N)c1ccc(O)cc1)c1ccc(OC(C)(C)C)cc1
InChIInChI=1S/C26H32N2O2/c1-18(20-8-12-25(13-9-20)30-26(3,4)5)14-22(15-23(17-28)19(2)16-27)21-6-10-24(29)11-7-21/h6-13,18-19,22-23,29H,14-15H2,1-5H3
InChIKeyKZWGQEOKKAZHGS-UHFFFAOYSA-N
XLogP6.54
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.55
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-(4-hydroxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentyl]-3-methylbutanedinitrile with MolForge

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Related Compounds

4-[5-(4-hydroxyphenyl)-7-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-3-yl]benzenesulfonate
CID 177097763
tert-butyl 4-[6-(4-hydroxyphenyl)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-4-yl]benzoate
CID 54252059
1-[(2-methylpropan-2-yl)oxy]-4-(4-phenylhexan-2-yl)benzene
CID 134214907
4-[5-(4-methoxyphenyl)hexan-3-yl]phenol
CID 20681979
4-[[4-[5-(4-hydroxyphenyl)-7-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-3-yl]phenyl]methoxy]benzenesulfonic acid
CID 177097782
2-[4-[4-(1-ethoxyethoxy)phenyl]-2-(4-hydroxyphenyl)pentyl]-3-methylbutanedinitrile;methyl 2-[4-[4-(4-hydroxyphenyl)-6-phenyloctan-2-yl]phenoxy]acetate
CID 91138259
4-[(2-methylpropan-2-yl)oxy]phenol
CID 2773621
bis(4-[(2-methylpropan-2-yl)oxy]phenol);zirconium
CID 158294548
2-hydroxy-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]acetonitrile
CID 12895748
[4-[2-(4-hydroxyphenyl)-6-phenyloctan-4-yl]phenyl] 2,2-dimethylpropanoate
CID 54232468
tert-butyl 4-[6-(4-hydroxyphenyl)-2-[4-(methoxymethoxy)phenyl]octan-4-yl]benzoate
CID 54252058
4-[4-[4-(1-ethoxyethoxy)phenyl]hexan-2-yl]phenol
CID 23556512

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-hydroxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentyl]-3-methylbutanedinitrile?
The IUPAC name of 2-[2-(4-hydroxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentyl]-3-methylbutanedinitrile (CID 58325724) is 2-[2-(4-hydroxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentyl]-3-methylbutanedinitrile.
What is the SMILES notation for 2-[2-(4-hydroxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentyl]-3-methylbutanedinitrile?
The canonical SMILES for 2-[2-(4-hydroxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentyl]-3-methylbutanedinitrile is CC(CC(CC(C#N)C(C)C#N)c1ccc(O)cc1)c1ccc(OC(C)(C)C)cc1.
What is the InChIKey of 2-[2-(4-hydroxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentyl]-3-methylbutanedinitrile?
The InChIKey is KZWGQEOKKAZHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O2/c1-18(20-8-12-25(13-9-20)30-26(3,4)5)14-22(15-23(17-28)19(2)16-27)21-6-10-24(29)11-7-21/h6-13,18-19,22-23,29H,14-15H2,1-5H3.
What are the key properties of 2-[2-(4-hydroxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentyl]-3-methylbutanedinitrile?
2-[2-(4-hydroxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentyl]-3-methylbutanedinitrile has a molecular weight of 404.55 g/mol, XLogP of 6.54, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-hydroxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentyl]-3-methylbutanedinitrile is sourced from PubChem (CID 58325724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).