4-[4-[5-[(Z)-pent-3-enoxy]pyrimidin-2-yl]phenyl]benzonitrile

C22H19N3O — CID 70153434

IUPAC4-[4-[5-[(Z)-pent-3-enoxy]pyrimidin-2-yl]phenyl]benzonitrile
SMILESC/C=C\CCOc1cnc(-c2ccc(-c3ccc(C#N)cc3)cc2)nc1
InChIInChI=1S/C22H19N3O/c1-2-3-4-13-26-21-15-24-22(25-16-21)20-11-9-19(10-12-20)18-7-5-17(14-23)6-8-18/h2-3,5-12,15-16H,4,13H2,1H3/b3-2-
InChIKeyPZKMSVKIRRBYFJ-IHWYPQMZSA-N
MW341.41 g/mol
LogP5.03
Rot. Bonds6

About 4-[4-[5-[(Z)-pent-3-enoxy]pyrimidin-2-yl]phenyl]benzonitrile

4-[4-[5-[(Z)-pent-3-enoxy]pyrimidin-2-yl]phenyl]benzonitrile (PubChem CID 70153434) has the molecular formula C22H19N3O and a molecular weight of 341.41 g/mol. Its IUPAC name is 4-[4-[5-[(Z)-pent-3-enoxy]pyrimidin-2-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[5-[(Z)-pent-3-enoxy]pyrimidin-2-yl]phenyl]benzonitrile
PubChem CID70153434
Molecular FormulaC22H19N3O
Molecular Weight341.41 g/mol
Exact Mass341.15
IUPAC Name4-[4-[5-[(Z)-pent-3-enoxy]pyrimidin-2-yl]phenyl]benzonitrile
SMILESC/C=C\CCOc1cnc(-c2ccc(-c3ccc(C#N)cc3)cc2)nc1
InChIInChI=1S/C22H19N3O/c1-2-3-4-13-26-21-15-24-22(25-16-21)20-11-9-19(10-12-20)18-7-5-17(14-23)6-8-18/h2-3,5-12,15-16H,4,13H2,1H3/b3-2-
InChIKeyPZKMSVKIRRBYFJ-IHWYPQMZSA-N
XLogP5.03
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.41
LogP ≤ 55.03
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-[4-(5-hept-4-enoxypyrimidin-2-yl)phenyl]benzonitrile
CID 70153530
4-[5-(4-but-2-enoxyphenyl)pyrimidin-2-yl]benzonitrile
CID 70371810
4-(5-heptoxypyrimidin-2-yl)benzonitrile
CID 21388862
4-[4-[5-[(E)-oct-6-enoxy]-2-pyridinyl]phenyl]benzonitrile
CID 70153099
4-[5-[(E)-pent-2-enoxy]pyrimidin-2-yl]benzonitrile
CID 70153711
4-[5-(4-but-2-enoxyphenyl)pyrimidin-2-yl]benzonitrile;4-[5-(4-pent-2-enoxyphenyl)pyrimidin-2-yl]benzonitrile
CID 162048919
4-[4-[(E)-hept-3-enoxy]phenyl]benzonitrile
CID 70154203
4-[4-[(E)-but-2-enoxy]phenyl]benzonitrile
CID 70154357
2-[2-(4-cyanophenyl)pyrimidin-5-yl]oxyethyl 2-methylprop-2-enoate
CID 102068469
4-[5-[4-[(E)-but-2-enoxy]cyclohexyl]pyrimidin-2-yl]benzonitrile
CID 70371955
4-[4-[7-[4-(5-dodecylpyrimidin-2-yl)phenoxy]heptoxy]phenyl]benzonitrile
CID 101334798
4-[(E)-but-2-enoxy]benzonitrile
CID 24709745

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[(Z)-pent-3-enoxy]pyrimidin-2-yl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[5-[(Z)-pent-3-enoxy]pyrimidin-2-yl]phenyl]benzonitrile (CID 70153434) is 4-[4-[5-[(Z)-pent-3-enoxy]pyrimidin-2-yl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[5-[(Z)-pent-3-enoxy]pyrimidin-2-yl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[5-[(Z)-pent-3-enoxy]pyrimidin-2-yl]phenyl]benzonitrile is C/C=C\CCOc1cnc(-c2ccc(-c3ccc(C#N)cc3)cc2)nc1.
What is the InChIKey of 4-[4-[5-[(Z)-pent-3-enoxy]pyrimidin-2-yl]phenyl]benzonitrile?
The InChIKey is PZKMSVKIRRBYFJ-IHWYPQMZSA-N. The full InChI is InChI=1S/C22H19N3O/c1-2-3-4-13-26-21-15-24-22(25-16-21)20-11-9-19(10-12-20)18-7-5-17(14-23)6-8-18/h2-3,5-12,15-16H,4,13H2,1H3/b3-2-.
What are the key properties of 4-[4-[5-[(Z)-pent-3-enoxy]pyrimidin-2-yl]phenyl]benzonitrile?
4-[4-[5-[(Z)-pent-3-enoxy]pyrimidin-2-yl]phenyl]benzonitrile has a molecular weight of 341.41 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[(Z)-pent-3-enoxy]pyrimidin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 70153434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).