4-[2-[4-(4-octoxyphenyl)phenyl]ethyl]benzonitrile

C29H33NO — CID 71401201

IUPAC4-[2-[4-(4-octoxyphenyl)phenyl]ethyl]benzonitrile
SMILESCCCCCCCCOc1ccc(-c2ccc(CCc3ccc(C#N)cc3)cc2)cc1
InChIInChI=1S/C29H33NO/c1-2-3-4-5-6-7-22-31-29-20-18-28(19-21-29)27-16-14-25(15-17-27)9-8-24-10-12-26(23-30)13-11-24/h10-21H,2-9,22H2,1H3
InChIKeyFTLALEXYGLUBFD-UHFFFAOYSA-N
MW411.59 g/mol
LogP7.75
Rot. Bonds12

About 4-[2-[4-(4-octoxyphenyl)phenyl]ethyl]benzonitrile

4-[2-[4-(4-octoxyphenyl)phenyl]ethyl]benzonitrile (PubChem CID 71401201) has the molecular formula C29H33NO and a molecular weight of 411.59 g/mol. Its IUPAC name is 4-[2-[4-(4-octoxyphenyl)phenyl]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[4-(4-octoxyphenyl)phenyl]ethyl]benzonitrile
PubChem CID71401201
Molecular FormulaC29H33NO
Molecular Weight411.59 g/mol
Exact Mass411.26
IUPAC Name4-[2-[4-(4-octoxyphenyl)phenyl]ethyl]benzonitrile
SMILESCCCCCCCCOc1ccc(-c2ccc(CCc3ccc(C#N)cc3)cc2)cc1
InChIInChI=1S/C29H33NO/c1-2-3-4-5-6-7-22-31-29-20-18-28(19-21-29)27-16-14-25(15-17-27)9-8-24-10-12-26(23-30)13-11-24/h10-21H,2-9,22H2,1H3
InChIKeyFTLALEXYGLUBFD-UHFFFAOYSA-N
XLogP7.75
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.59
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-decoxybenzonitrile
CID 19021371
6-[4-[2-(4-pentoxyphenyl)ethyl]phenyl]pyridine-3-carbonitrile
CID 19841809
4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile
CID 15322371
4-[4-[7-[4-(5-dodecylpyrimidin-2-yl)phenoxy]heptoxy]phenyl]benzonitrile
CID 101334798
4-[4-[9-[4-[(4-hexylphenyl)iminomethyl]phenoxy]nonoxy]phenyl]benzonitrile
CID 102120024
1,2,3,4,5,6,7,8-octakis[2-[4-(4-nonoxyphenyl)phenyl]ethyl]naphthalene
CID 19870207
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
4-heptylbenzonitrile
CID 575863
1-hexoxy-4-pentylbenzene
CID 54277450
1-nonoxy-4-propylbenzene
CID 118632119
[4-(4-octoxyphenyl)phenyl] 4-cyanobenzoate
CID 86118969

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4-octoxyphenyl)phenyl]ethyl]benzonitrile?
The IUPAC name of 4-[2-[4-(4-octoxyphenyl)phenyl]ethyl]benzonitrile (CID 71401201) is 4-[2-[4-(4-octoxyphenyl)phenyl]ethyl]benzonitrile.
What is the SMILES notation for 4-[2-[4-(4-octoxyphenyl)phenyl]ethyl]benzonitrile?
The canonical SMILES for 4-[2-[4-(4-octoxyphenyl)phenyl]ethyl]benzonitrile is CCCCCCCCOc1ccc(-c2ccc(CCc3ccc(C#N)cc3)cc2)cc1.
What is the InChIKey of 4-[2-[4-(4-octoxyphenyl)phenyl]ethyl]benzonitrile?
The InChIKey is FTLALEXYGLUBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO/c1-2-3-4-5-6-7-22-31-29-20-18-28(19-21-29)27-16-14-25(15-17-27)9-8-24-10-12-26(23-30)13-11-24/h10-21H,2-9,22H2,1H3.
What are the key properties of 4-[2-[4-(4-octoxyphenyl)phenyl]ethyl]benzonitrile?
4-[2-[4-(4-octoxyphenyl)phenyl]ethyl]benzonitrile has a molecular weight of 411.59 g/mol, XLogP of 7.75, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(4-octoxyphenyl)phenyl]ethyl]benzonitrile is sourced from PubChem (CID 71401201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).