4-[4-(4-oct-7-ynoxyphenyl)phenyl]benzonitrile

C27H25NO — CID 102424245

IUPAC4-[4-(4-oct-7-ynoxyphenyl)phenyl]benzonitrile
SMILESC#CCCCCCCOc1ccc(-c2ccc(-c3ccc(C#N)cc3)cc2)cc1
InChIInChI=1S/C27H25NO/c1-2-3-4-5-6-7-20-29-27-18-16-26(17-19-27)25-14-12-24(13-15-25)23-10-8-22(21-28)9-11-23/h1,8-19H,3-7,20H2
InChIKeySICCJWBDRYBAMT-UHFFFAOYSA-N
MW379.50 g/mol
LogP6.85
Rot. Bonds9

About 4-[4-(4-oct-7-ynoxyphenyl)phenyl]benzonitrile

4-[4-(4-oct-7-ynoxyphenyl)phenyl]benzonitrile (PubChem CID 102424245) has the molecular formula C27H25NO and a molecular weight of 379.50 g/mol. Its IUPAC name is 4-[4-(4-oct-7-ynoxyphenyl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(4-oct-7-ynoxyphenyl)phenyl]benzonitrile
PubChem CID102424245
Molecular FormulaC27H25NO
Molecular Weight379.50 g/mol
Exact Mass379.19
IUPAC Name4-[4-(4-oct-7-ynoxyphenyl)phenyl]benzonitrile
SMILESC#CCCCCCCOc1ccc(-c2ccc(-c3ccc(C#N)cc3)cc2)cc1
InChIInChI=1S/C27H25NO/c1-2-3-4-5-6-7-20-29-27-18-16-26(17-19-27)25-14-12-24(13-15-25)23-10-8-22(21-28)9-11-23/h1,8-19H,3-7,20H2
InChIKeySICCJWBDRYBAMT-UHFFFAOYSA-N
XLogP6.85
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.50
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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
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4-[4-(11-bromoundecoxy)phenyl]benzonitrile
CID 19768950
[4-(4-cyanophenyl)phenyl] 4-(10-hept-6-ynoyloxydecoxy)benzoate
CID 102100017
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-[6-(2,3,4,5,6-pentafluorophenoxy)hexoxy]phenyl]benzonitrile
CID 86004959
4-oct-7-ynoxyphenol
CID 166068897
4-[4-(4-prop-2-enoxybutoxy)phenyl]benzonitrile
CID 69083579
4-(5-hydroxypentoxy)benzonitrile
CID 62228630
4-decoxybenzonitrile
CID 19021371
4-[2-[4-(4-octoxyphenyl)phenyl]ethyl]benzonitrile
CID 71401201

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-oct-7-ynoxyphenyl)phenyl]benzonitrile?
The IUPAC name of 4-[4-(4-oct-7-ynoxyphenyl)phenyl]benzonitrile (CID 102424245) is 4-[4-(4-oct-7-ynoxyphenyl)phenyl]benzonitrile.
What is the SMILES notation for 4-[4-(4-oct-7-ynoxyphenyl)phenyl]benzonitrile?
The canonical SMILES for 4-[4-(4-oct-7-ynoxyphenyl)phenyl]benzonitrile is C#CCCCCCCOc1ccc(-c2ccc(-c3ccc(C#N)cc3)cc2)cc1.
What is the InChIKey of 4-[4-(4-oct-7-ynoxyphenyl)phenyl]benzonitrile?
The InChIKey is SICCJWBDRYBAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO/c1-2-3-4-5-6-7-20-29-27-18-16-26(17-19-27)25-14-12-24(13-15-25)23-10-8-22(21-28)9-11-23/h1,8-19H,3-7,20H2.
What are the key properties of 4-[4-(4-oct-7-ynoxyphenyl)phenyl]benzonitrile?
4-[4-(4-oct-7-ynoxyphenyl)phenyl]benzonitrile has a molecular weight of 379.50 g/mol, XLogP of 6.85, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-oct-7-ynoxyphenyl)phenyl]benzonitrile is sourced from PubChem (CID 102424245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).