4-[4-(11-bromoundecoxy)phenyl]benzonitrile

C24H30BrNO — CID 19768950

IUPAC4-[4-(11-bromoundecoxy)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(OCCCCCCCCCCCBr)cc2)cc1
InChIInChI=1S/C24H30BrNO/c25-18-8-6-4-2-1-3-5-7-9-19-27-24-16-14-23(15-17-24)22-12-10-21(20-26)11-13-22/h10-17H,1-9,18-19H2
InChIKeyHSHJPUGXKBBFSM-UHFFFAOYSA-N
MW428.41 g/mol
LogP7.51
Rot. Bonds13

About 4-[4-(11-bromoundecoxy)phenyl]benzonitrile

4-[4-(11-bromoundecoxy)phenyl]benzonitrile (PubChem CID 19768950) has the molecular formula C24H30BrNO and a molecular weight of 428.41 g/mol. Its IUPAC name is 4-[4-(11-bromoundecoxy)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(11-bromoundecoxy)phenyl]benzonitrile
PubChem CID19768950
Molecular FormulaC24H30BrNO
Molecular Weight428.41 g/mol
Exact Mass427.15
IUPAC Name4-[4-(11-bromoundecoxy)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(OCCCCCCCCCCCBr)cc2)cc1
InChIInChI=1S/C24H30BrNO/c25-18-8-6-4-2-1-3-5-7-9-19-27-24-16-14-23(15-17-24)22-12-10-21(20-26)11-13-22/h10-17H,1-9,18-19H2
InChIKeyHSHJPUGXKBBFSM-UHFFFAOYSA-N
XLogP7.51
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.41
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile
CID 15322371
11-[4-(4-cyanophenyl)phenoxy]undecyl 4-[4-(4-bromobutoxy)phenyl]benzoate
CID 102136788
11-[4-(4-cyanophenyl)phenoxy]undecyl 4-[4-(12-bromododecoxy)phenyl]benzoate
CID 102136783
4-[4-[7-[2-[7-[4-[4-[7-[2-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenoxy]heptoxy]phenyl]benzonitrile
CID 102084171
4-[4-(4-aminobutoxy)phenyl]benzonitrile
CID 19035301
4-[4-(9-bromononoxy)phenyl]-2-fluorobenzonitrile
CID 118260666
1-bromooctadecane;4-hydroxybenzonitrile;4-octadecoxybenzonitrile
CID 160523288
4-[4-(4-oct-7-ynoxyphenyl)phenyl]benzonitrile
CID 102424245
4-[4-(bromomethoxy)phenyl]benzonitrile
CID 174243414
4-[4-[6-(2,3,4,5,6-pentafluorophenoxy)hexoxy]phenyl]benzonitrile
CID 86004959
1-(5-bromopentoxy)-4-(4-hexoxyphenyl)benzene
CID 102394345
3-(6-bromohexoxy)benzonitrile
CID 13450889

Frequently Asked Questions

What is the IUPAC name of 4-[4-(11-bromoundecoxy)phenyl]benzonitrile?
The IUPAC name of 4-[4-(11-bromoundecoxy)phenyl]benzonitrile (CID 19768950) is 4-[4-(11-bromoundecoxy)phenyl]benzonitrile.
What is the SMILES notation for 4-[4-(11-bromoundecoxy)phenyl]benzonitrile?
The canonical SMILES for 4-[4-(11-bromoundecoxy)phenyl]benzonitrile is N#Cc1ccc(-c2ccc(OCCCCCCCCCCCBr)cc2)cc1.
What is the InChIKey of 4-[4-(11-bromoundecoxy)phenyl]benzonitrile?
The InChIKey is HSHJPUGXKBBFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrNO/c25-18-8-6-4-2-1-3-5-7-9-19-27-24-16-14-23(15-17-24)22-12-10-21(20-26)11-13-22/h10-17H,1-9,18-19H2.
What are the key properties of 4-[4-(11-bromoundecoxy)phenyl]benzonitrile?
4-[4-(11-bromoundecoxy)phenyl]benzonitrile has a molecular weight of 428.41 g/mol, XLogP of 7.51, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(11-bromoundecoxy)phenyl]benzonitrile is sourced from PubChem (CID 19768950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).