2-[[4-[[[4-(2-cyano-2-methylhexoxy)phenyl]-phenylmethoxy]-phenylmethyl]phenoxy]methyl]-2-methylhexanenitrile

C42H48N2O3 — CID 139715988

IUPAC2-[[4-[[[4-(2-cyano-2-methylhexoxy)phenyl]-phenylmethoxy]-phenylmethyl]phenoxy]methyl]-2-methylhexanenitrile
SMILESCCCCC(C)(C#N)COc1ccc(C(OC(c2ccccc2)c2ccc(OCC(C)(C#N)CCCC)cc2)c2ccccc2)cc1
InChIInChI=1S/C42H48N2O3/c1-5-7-27-41(3,29-43)31-45-37-23-19-35(20-24-37)39(33-15-11-9-12-16-33)47-40(34-17-13-10-14-18-34)36-21-25-38(26-22-36)46-32-42(4,30-44)28-8-6-2/h9-26,39-40H,5-8,27-28,31-32H2,1-4H3
InChIKeyWEZKVMBRRVPJOO-UHFFFAOYSA-N
MW628.86 g/mol
LogP10.78
Rot. Bonds18

About 2-[[4-[[[4-(2-cyano-2-methylhexoxy)phenyl]-phenylmethoxy]-phenylmethyl]phenoxy]methyl]-2-methylhexanenitrile

2-[[4-[[[4-(2-cyano-2-methylhexoxy)phenyl]-phenylmethoxy]-phenylmethyl]phenoxy]methyl]-2-methylhexanenitrile (PubChem CID 139715988) has the molecular formula C42H48N2O3 and a molecular weight of 628.86 g/mol. Its IUPAC name is 2-[[4-[[[4-(2-cyano-2-methylhexoxy)phenyl]-phenylmethoxy]-phenylmethyl]phenoxy]methyl]-2-methylhexanenitrile.

Molecular Properties

Compound Name2-[[4-[[[4-(2-cyano-2-methylhexoxy)phenyl]-phenylmethoxy]-phenylmethyl]phenoxy]methyl]-2-methylhexanenitrile
PubChem CID139715988
Molecular FormulaC42H48N2O3
Molecular Weight628.86 g/mol
Exact Mass628.37
IUPAC Name2-[[4-[[[4-(2-cyano-2-methylhexoxy)phenyl]-phenylmethoxy]-phenylmethyl]phenoxy]methyl]-2-methylhexanenitrile
SMILESCCCCC(C)(C#N)COc1ccc(C(OC(c2ccccc2)c2ccc(OCC(C)(C#N)CCCC)cc2)c2ccccc2)cc1
InChIInChI=1S/C42H48N2O3/c1-5-7-27-41(3,29-43)31-45-37-23-19-35(20-24-37)39(33-15-11-9-12-16-33)47-40(34-17-13-10-14-18-34)36-21-25-38(26-22-36)46-32-42(4,30-44)28-8-6-2/h9-26,39-40H,5-8,27-28,31-32H2,1-4H3
InChIKeyWEZKVMBRRVPJOO-UHFFFAOYSA-N
XLogP10.78
TPSA75.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.86
LogP ≤ 510.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[4-[[[4-(2-cyano-2-methylhexoxy)phenyl]-phenylmethoxy]-phenylmethyl]phenoxy]methyl]-2-methylhexanenitrile with MolForge

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Related Compounds

1-(2,2-dimethylpropoxy)-4-[methoxy(phenyl)methyl]benzene
CID 71219491
2-(4-butoxyphenyl)-3,3-dimethylbutanenitrile oxide
CID 118632817
1-[phenyl-(4-propoxyphenyl)methyl]-4-propoxybenzene
CID 91374788
4-[4-(1-hydroxypropyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65253612
3-(4-butoxyphenyl)pentanedinitrile
CID 20546125
ethyl 2-benzhydryloxy-2-cyanoacetate
CID 24975162
2-[hydroxy-(3-phenoxyphenyl)methyl]-2-methylbutanenitrile
CID 79124896
3-(4-butylphenoxy)-2-methyl-2-(methylamino)propanenitrile
CID 113322741
2-methylhexan-2-ylperoxybenzene
CID 151514509
2,2-dimethyl-4-phenoxybutanenitrile
CID 65251813
2-butyl-2-phenylhex-5-enenitrile
CID 68827798
butane;ethane;methane;1-[(2-methylpropan-2-yl)oxy]-4-(1-phenylethyl)benzene
CID 162233950

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[[4-(2-cyano-2-methylhexoxy)phenyl]-phenylmethoxy]-phenylmethyl]phenoxy]methyl]-2-methylhexanenitrile?
The IUPAC name of 2-[[4-[[[4-(2-cyano-2-methylhexoxy)phenyl]-phenylmethoxy]-phenylmethyl]phenoxy]methyl]-2-methylhexanenitrile (CID 139715988) is 2-[[4-[[[4-(2-cyano-2-methylhexoxy)phenyl]-phenylmethoxy]-phenylmethyl]phenoxy]methyl]-2-methylhexanenitrile.
What is the SMILES notation for 2-[[4-[[[4-(2-cyano-2-methylhexoxy)phenyl]-phenylmethoxy]-phenylmethyl]phenoxy]methyl]-2-methylhexanenitrile?
The canonical SMILES for 2-[[4-[[[4-(2-cyano-2-methylhexoxy)phenyl]-phenylmethoxy]-phenylmethyl]phenoxy]methyl]-2-methylhexanenitrile is CCCCC(C)(C#N)COc1ccc(C(OC(c2ccccc2)c2ccc(OCC(C)(C#N)CCCC)cc2)c2ccccc2)cc1.
What is the InChIKey of 2-[[4-[[[4-(2-cyano-2-methylhexoxy)phenyl]-phenylmethoxy]-phenylmethyl]phenoxy]methyl]-2-methylhexanenitrile?
The InChIKey is WEZKVMBRRVPJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N2O3/c1-5-7-27-41(3,29-43)31-45-37-23-19-35(20-24-37)39(33-15-11-9-12-16-33)47-40(34-17-13-10-14-18-34)36-21-25-38(26-22-36)46-32-42(4,30-44)28-8-6-2/h9-26,39-40H,5-8,27-28,31-32H2,1-4H3.
What are the key properties of 2-[[4-[[[4-(2-cyano-2-methylhexoxy)phenyl]-phenylmethoxy]-phenylmethyl]phenoxy]methyl]-2-methylhexanenitrile?
2-[[4-[[[4-(2-cyano-2-methylhexoxy)phenyl]-phenylmethoxy]-phenylmethyl]phenoxy]methyl]-2-methylhexanenitrile has a molecular weight of 628.86 g/mol, XLogP of 10.78, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[[4-(2-cyano-2-methylhexoxy)phenyl]-phenylmethoxy]-phenylmethyl]phenoxy]methyl]-2-methylhexanenitrile is sourced from PubChem (CID 139715988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).