4-[4-[5-[(E)-oct-6-enoxy]-2-pyridinyl]phenyl]benzonitrile

C26H26N2O — CID 70153099

IUPAC4-[4-[5-[(E)-oct-6-enoxy]-2-pyridinyl]phenyl]benzonitrile
SMILESC/C=C/CCCCCOc1ccc(-c2ccc(-c3ccc(C#N)cc3)cc2)nc1
InChIInChI=1S/C26H26N2O/c1-2-3-4-5-6-7-18-29-25-16-17-26(28-20-25)24-14-12-23(13-15-24)22-10-8-21(19-27)9-11-22/h2-3,8-17,20H,4-7,18H2,1H3/b3-2+
InChIKeyBQOXHTHTESYKPA-NSCUHMNNSA-N
MW382.51 g/mol
LogP6.80
Rot. Bonds9

About 4-[4-[5-[(E)-oct-6-enoxy]-2-pyridinyl]phenyl]benzonitrile

4-[4-[5-[(E)-oct-6-enoxy]-2-pyridinyl]phenyl]benzonitrile (PubChem CID 70153099) has the molecular formula C26H26N2O and a molecular weight of 382.51 g/mol. Its IUPAC name is 4-[4-[5-[(E)-oct-6-enoxy]-2-pyridinyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[5-[(E)-oct-6-enoxy]-2-pyridinyl]phenyl]benzonitrile
PubChem CID70153099
Molecular FormulaC26H26N2O
Molecular Weight382.51 g/mol
Exact Mass382.20
IUPAC Name4-[4-[5-[(E)-oct-6-enoxy]-2-pyridinyl]phenyl]benzonitrile
SMILESC/C=C/CCCCCOc1ccc(-c2ccc(-c3ccc(C#N)cc3)cc2)nc1
InChIInChI=1S/C26H26N2O/c1-2-3-4-5-6-7-18-29-25-16-17-26(28-20-25)24-14-12-23(13-15-24)22-10-8-21(19-27)9-11-22/h2-3,8-17,20H,4-7,18H2,1H3/b3-2+
InChIKeyBQOXHTHTESYKPA-NSCUHMNNSA-N
XLogP6.80
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.51
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[5-[(Z)-pent-3-enoxy]pyrimidin-2-yl]phenyl]benzonitrile
CID 70153434
6-(4-hexoxyphenyl)pyridine-3-carbonitrile
CID 3129237
4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile
CID 15322371
4-[4-[(E)-but-2-enoxy]phenyl]benzonitrile
CID 70154357
4-[4-(5-hept-4-enoxypyrimidin-2-yl)phenyl]benzonitrile
CID 70153530
6-[4-[2-(4-pentoxyphenyl)ethyl]phenyl]pyridine-3-carbonitrile
CID 19841809
4-(7-hydroxyhept-5-enoxy)benzonitrile
CID 175120332
4-[4-[10-[dimethyl(trimethylsilyl)silyl]decoxy]phenyl]benzonitrile
CID 102198253
4-[4-(11-bromoundecoxy)phenyl]benzonitrile
CID 19768950
4-[5-(4-but-2-enoxyphenyl)pyrimidin-2-yl]benzonitrile
CID 70371810
4-[4-[(E)-hept-3-enoxy]phenyl]benzonitrile
CID 70154203
4-(5-heptoxypyrimidin-2-yl)benzonitrile
CID 21388862

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[(E)-oct-6-enoxy]-2-pyridinyl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[5-[(E)-oct-6-enoxy]-2-pyridinyl]phenyl]benzonitrile (CID 70153099) is 4-[4-[5-[(E)-oct-6-enoxy]-2-pyridinyl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[5-[(E)-oct-6-enoxy]-2-pyridinyl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[5-[(E)-oct-6-enoxy]-2-pyridinyl]phenyl]benzonitrile is C/C=C/CCCCCOc1ccc(-c2ccc(-c3ccc(C#N)cc3)cc2)nc1.
What is the InChIKey of 4-[4-[5-[(E)-oct-6-enoxy]-2-pyridinyl]phenyl]benzonitrile?
The InChIKey is BQOXHTHTESYKPA-NSCUHMNNSA-N. The full InChI is InChI=1S/C26H26N2O/c1-2-3-4-5-6-7-18-29-25-16-17-26(28-20-25)24-14-12-23(13-15-24)22-10-8-21(19-27)9-11-22/h2-3,8-17,20H,4-7,18H2,1H3/b3-2+.
What are the key properties of 4-[4-[5-[(E)-oct-6-enoxy]-2-pyridinyl]phenyl]benzonitrile?
4-[4-[5-[(E)-oct-6-enoxy]-2-pyridinyl]phenyl]benzonitrile has a molecular weight of 382.51 g/mol, XLogP of 6.80, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[(E)-oct-6-enoxy]-2-pyridinyl]phenyl]benzonitrile is sourced from PubChem (CID 70153099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).