4-[4-(5-hept-4-enoxypyrimidin-2-yl)phenyl]benzonitrile

C24H23N3O — CID 70153530

IUPAC4-[4-(5-hept-4-enoxypyrimidin-2-yl)phenyl]benzonitrile
SMILESCCC=CCCCOc1cnc(-c2ccc(-c3ccc(C#N)cc3)cc2)nc1
InChIInChI=1S/C24H23N3O/c1-2-3-4-5-6-15-28-23-17-26-24(27-18-23)22-13-11-21(12-14-22)20-9-7-19(16-25)8-10-20/h3-4,7-14,17-18H,2,5-6,15H2,1H3
InChIKeyMSOYFITXFBIBHT-UHFFFAOYSA-N
MW369.47 g/mol
LogP5.81
Rot. Bonds8

About 4-[4-(5-hept-4-enoxypyrimidin-2-yl)phenyl]benzonitrile

4-[4-(5-hept-4-enoxypyrimidin-2-yl)phenyl]benzonitrile (PubChem CID 70153530) has the molecular formula C24H23N3O and a molecular weight of 369.47 g/mol. Its IUPAC name is 4-[4-(5-hept-4-enoxypyrimidin-2-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(5-hept-4-enoxypyrimidin-2-yl)phenyl]benzonitrile
PubChem CID70153530
Molecular FormulaC24H23N3O
Molecular Weight369.47 g/mol
Exact Mass369.18
IUPAC Name4-[4-(5-hept-4-enoxypyrimidin-2-yl)phenyl]benzonitrile
SMILESCCC=CCCCOc1cnc(-c2ccc(-c3ccc(C#N)cc3)cc2)nc1
InChIInChI=1S/C24H23N3O/c1-2-3-4-5-6-15-28-23-17-26-24(27-18-23)22-13-11-21(12-14-22)20-9-7-19(16-25)8-10-20/h3-4,7-14,17-18H,2,5-6,15H2,1H3
InChIKeyMSOYFITXFBIBHT-UHFFFAOYSA-N
XLogP5.81
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.47
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[5-[(E)-pent-2-enoxy]pyrimidin-2-yl]benzonitrile
CID 70153711
4-[4-[5-[(Z)-pent-3-enoxy]pyrimidin-2-yl]phenyl]benzonitrile
CID 70153434
4-(5-heptoxypyrimidin-2-yl)benzonitrile
CID 21388862
2-(4-oct-5-enoxyphenyl)-5-(4-propoxybutoxy)pyrimidine
CID 54186036
4-[5-(4-but-2-enoxyphenyl)pyrimidin-2-yl]benzonitrile;4-[5-(4-pent-2-enoxyphenyl)pyrimidin-2-yl]benzonitrile
CID 162048919
5-oct-4-enoxy-2-[4-(4-propoxybutoxy)phenyl]pyrimidine
CID 54187842
4-[4-[(E)-hept-3-enoxy]phenyl]benzonitrile
CID 70154203
4-[4-[7-[4-(5-dodecylpyrimidin-2-yl)phenoxy]heptoxy]phenyl]benzonitrile
CID 101334798
4-[5-(4-but-2-enoxyphenyl)pyrimidin-2-yl]benzonitrile
CID 70371810
4-[4-[5-[(E)-oct-6-enoxy]-2-pyridinyl]phenyl]benzonitrile
CID 70153099
5-octoxy-2-[4-[7-[4-[5-[7-[4-(4-octoxyphenyl)phenoxy]heptoxy]pyrimidin-2-yl]phenoxy]heptoxy]phenyl]pyrimidine
CID 132525748
5-[(2S)-octan-2-yl]oxy-2-[4-[(Z)-oct-5-enoxy]phenyl]pyrimidine
CID 67865092

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-hept-4-enoxypyrimidin-2-yl)phenyl]benzonitrile?
The IUPAC name of 4-[4-(5-hept-4-enoxypyrimidin-2-yl)phenyl]benzonitrile (CID 70153530) is 4-[4-(5-hept-4-enoxypyrimidin-2-yl)phenyl]benzonitrile.
What is the SMILES notation for 4-[4-(5-hept-4-enoxypyrimidin-2-yl)phenyl]benzonitrile?
The canonical SMILES for 4-[4-(5-hept-4-enoxypyrimidin-2-yl)phenyl]benzonitrile is CCC=CCCCOc1cnc(-c2ccc(-c3ccc(C#N)cc3)cc2)nc1.
What is the InChIKey of 4-[4-(5-hept-4-enoxypyrimidin-2-yl)phenyl]benzonitrile?
The InChIKey is MSOYFITXFBIBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O/c1-2-3-4-5-6-15-28-23-17-26-24(27-18-23)22-13-11-21(12-14-22)20-9-7-19(16-25)8-10-20/h3-4,7-14,17-18H,2,5-6,15H2,1H3.
What are the key properties of 4-[4-(5-hept-4-enoxypyrimidin-2-yl)phenyl]benzonitrile?
4-[4-(5-hept-4-enoxypyrimidin-2-yl)phenyl]benzonitrile has a molecular weight of 369.47 g/mol, XLogP of 5.81, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-hept-4-enoxypyrimidin-2-yl)phenyl]benzonitrile is sourced from PubChem (CID 70153530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).