6-[4-(4-butoxyphenyl)phenoxy]hexanenitrile

C22H27NO2 — CID 102269958

IUPAC6-[4-(4-butoxyphenyl)phenoxy]hexanenitrile
SMILESCCCCOc1ccc(-c2ccc(OCCCCCC#N)cc2)cc1
InChIInChI=1S/C22H27NO2/c1-2-3-17-24-21-12-8-19(9-13-21)20-10-14-22(15-11-20)25-18-7-5-4-6-16-23/h8-15H,2-7,17-18H2,1H3
InChIKeyBHYOHQVZOPYFCK-UHFFFAOYSA-N
MW337.46 g/mol
LogP6.00
Rot. Bonds11

About 6-[4-(4-butoxyphenyl)phenoxy]hexanenitrile

6-[4-(4-butoxyphenyl)phenoxy]hexanenitrile (PubChem CID 102269958) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is 6-[4-(4-butoxyphenyl)phenoxy]hexanenitrile.

Molecular Properties

Compound Name6-[4-(4-butoxyphenyl)phenoxy]hexanenitrile
PubChem CID102269958
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Name6-[4-(4-butoxyphenyl)phenoxy]hexanenitrile
SMILESCCCCOc1ccc(-c2ccc(OCCCCCC#N)cc2)cc1
InChIInChI=1S/C22H27NO2/c1-2-3-17-24-21-12-8-19(9-13-21)20-10-14-22(15-11-20)25-18-7-5-4-6-16-23/h8-15H,2-7,17-18H2,1H3
InChIKeyBHYOHQVZOPYFCK-UHFFFAOYSA-N
XLogP6.00
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.46
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-[4-[10-[4-(6-cyanohexoxy)phenoxy]decoxy]phenoxy]heptanenitrile
CID 102361526
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
4-(4-hexoxyphenyl)pentanenitrile
CID 83932713
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
4-decoxybenzonitrile
CID 19021371
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
4-[2-[4-(4-octoxyphenyl)phenyl]ethyl]benzonitrile
CID 71401201
3-(4-butoxyphenyl)pentanedinitrile
CID 20546125
4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile
CID 15322371
5-[4-(1-aminopropyl)phenoxy]pentanenitrile
CID 54966257

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-butoxyphenyl)phenoxy]hexanenitrile?
The IUPAC name of 6-[4-(4-butoxyphenyl)phenoxy]hexanenitrile (CID 102269958) is 6-[4-(4-butoxyphenyl)phenoxy]hexanenitrile.
What is the SMILES notation for 6-[4-(4-butoxyphenyl)phenoxy]hexanenitrile?
The canonical SMILES for 6-[4-(4-butoxyphenyl)phenoxy]hexanenitrile is CCCCOc1ccc(-c2ccc(OCCCCCC#N)cc2)cc1.
What is the InChIKey of 6-[4-(4-butoxyphenyl)phenoxy]hexanenitrile?
The InChIKey is BHYOHQVZOPYFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO2/c1-2-3-17-24-21-12-8-19(9-13-21)20-10-14-22(15-11-20)25-18-7-5-4-6-16-23/h8-15H,2-7,17-18H2,1H3.
What are the key properties of 6-[4-(4-butoxyphenyl)phenoxy]hexanenitrile?
6-[4-(4-butoxyphenyl)phenoxy]hexanenitrile has a molecular weight of 337.46 g/mol, XLogP of 6.00, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-butoxyphenyl)phenoxy]hexanenitrile is sourced from PubChem (CID 102269958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).