4-[5-[(4-octylphenyl)methoxy]pyrazin-2-yl]benzonitrile

C26H29N3O — CID 19859861

IUPAC4-[5-[(4-octylphenyl)methoxy]pyrazin-2-yl]benzonitrile
SMILESCCCCCCCCc1ccc(COc2cnc(-c3ccc(C#N)cc3)cn2)cc1
InChIInChI=1S/C26H29N3O/c1-2-3-4-5-6-7-8-21-9-11-23(12-10-21)20-30-26-19-28-25(18-29-26)24-15-13-22(17-27)14-16-24/h9-16,18-19H,2-8,20H2,1H3
InChIKeyZZKJXOWXWQDTNE-UHFFFAOYSA-N
MW399.54 g/mol
LogP6.50
Rot. Bonds11

About 4-[5-[(4-octylphenyl)methoxy]pyrazin-2-yl]benzonitrile

4-[5-[(4-octylphenyl)methoxy]pyrazin-2-yl]benzonitrile (PubChem CID 19859861) has the molecular formula C26H29N3O and a molecular weight of 399.54 g/mol. Its IUPAC name is 4-[5-[(4-octylphenyl)methoxy]pyrazin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[(4-octylphenyl)methoxy]pyrazin-2-yl]benzonitrile
PubChem CID19859861
Molecular FormulaC26H29N3O
Molecular Weight399.54 g/mol
Exact Mass399.23
IUPAC Name4-[5-[(4-octylphenyl)methoxy]pyrazin-2-yl]benzonitrile
SMILESCCCCCCCCc1ccc(COc2cnc(-c3ccc(C#N)cc3)cn2)cc1
InChIInChI=1S/C26H29N3O/c1-2-3-4-5-6-7-8-21-9-11-23(12-10-21)20-30-26-19-28-25(18-29-26)24-15-13-22(17-27)14-16-24/h9-16,18-19H,2-8,20H2,1H3
InChIKeyZZKJXOWXWQDTNE-UHFFFAOYSA-N
XLogP6.50
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.54
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[5-[(4-propylphenyl)methoxy]pyrazin-2-yl]benzonitrile
CID 19859231
2-(4-heptylphenyl)-5-[(4-heptylphenyl)methoxy]pyrazine
CID 57061929
2-(4-hexylphenyl)-5-[(4-propylphenyl)methoxy]pyrazine
CID 57317122
2-[(4-pentylphenyl)methoxy]-5-(4-propoxyphenyl)pyrazine
CID 19859086
4-(5-butoxypyrazin-2-yl)benzonitrile
CID 71330453
2-[(4-butylphenyl)methoxy]-5-(4-propoxyphenyl)pyrazine
CID 19859908
2-(4-butoxyphenyl)-5-[(4-propylphenyl)methoxy]pyrazine
CID 19859377
6-[4-[2-(4-pentylphenyl)ethyl]phenyl]pyridine-3-carbonitrile
CID 19842065
4-heptylbenzonitrile
CID 575863
2-(4-octylphenyl)pyrimidine-5-carbonitrile
CID 21388861
6-[4-[2-(4-pentoxyphenyl)ethyl]phenyl]pyridine-3-carbonitrile
CID 19841809
2-heptoxy-5-(4-heptoxyphenyl)pyrazine
CID 19103384

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-octylphenyl)methoxy]pyrazin-2-yl]benzonitrile?
The IUPAC name of 4-[5-[(4-octylphenyl)methoxy]pyrazin-2-yl]benzonitrile (CID 19859861) is 4-[5-[(4-octylphenyl)methoxy]pyrazin-2-yl]benzonitrile.
What is the SMILES notation for 4-[5-[(4-octylphenyl)methoxy]pyrazin-2-yl]benzonitrile?
The canonical SMILES for 4-[5-[(4-octylphenyl)methoxy]pyrazin-2-yl]benzonitrile is CCCCCCCCc1ccc(COc2cnc(-c3ccc(C#N)cc3)cn2)cc1.
What is the InChIKey of 4-[5-[(4-octylphenyl)methoxy]pyrazin-2-yl]benzonitrile?
The InChIKey is ZZKJXOWXWQDTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O/c1-2-3-4-5-6-7-8-21-9-11-23(12-10-21)20-30-26-19-28-25(18-29-26)24-15-13-22(17-27)14-16-24/h9-16,18-19H,2-8,20H2,1H3.
What are the key properties of 4-[5-[(4-octylphenyl)methoxy]pyrazin-2-yl]benzonitrile?
4-[5-[(4-octylphenyl)methoxy]pyrazin-2-yl]benzonitrile has a molecular weight of 399.54 g/mol, XLogP of 6.50, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-octylphenyl)methoxy]pyrazin-2-yl]benzonitrile is sourced from PubChem (CID 19859861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).