4-[4-[(E)-but-2-enoxy]phenyl]benzonitrile

C17H15NO — CID 70154357

IUPAC4-[4-[(E)-but-2-enoxy]phenyl]benzonitrile
SMILESC/C=C/COc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C17H15NO/c1-2-3-12-19-17-10-8-16(9-11-17)15-6-4-14(13-18)5-7-15/h2-11H,12H2,1H3/b3-2+
InChIKeyZPQSDXXMBBKYJV-NSCUHMNNSA-N
MW249.31 g/mol
LogP4.18
Rot. Bonds4

About 4-[4-[(E)-but-2-enoxy]phenyl]benzonitrile

4-[4-[(E)-but-2-enoxy]phenyl]benzonitrile (PubChem CID 70154357) has the molecular formula C17H15NO and a molecular weight of 249.31 g/mol. Its IUPAC name is 4-[4-[(E)-but-2-enoxy]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(E)-but-2-enoxy]phenyl]benzonitrile
PubChem CID70154357
Molecular FormulaC17H15NO
Molecular Weight249.31 g/mol
Exact Mass249.12
IUPAC Name4-[4-[(E)-but-2-enoxy]phenyl]benzonitrile
SMILESC/C=C/COc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C17H15NO/c1-2-3-12-19-17-10-8-16(9-11-17)15-6-4-14(13-18)5-7-15/h2-11H,12H2,1H3/b3-2+
InChIKeyZPQSDXXMBBKYJV-NSCUHMNNSA-N
XLogP4.18
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-but-2-enoxy]benzonitrile
CID 24709745
4-[5-(4-but-2-enoxyphenyl)pyrimidin-2-yl]benzonitrile
CID 70371810
4-[5-(4-but-2-enoxyphenyl)pyrimidin-2-yl]benzonitrile;4-[5-(4-pent-2-enoxyphenyl)pyrimidin-2-yl]benzonitrile
CID 162048919
5-[4-[(E)-but-2-enoxy]phenyl]pyridine-2-carbonitrile
CID 70153443
4-(4-hex-2-enoxyphenyl)benzonitrile
CID 54202434
3-[(E)-but-2-enoxy]-5-methoxybenzonitrile
CID 103567035
2,5-bis(4-but-2-enoxyphenyl)thiophene
CID 54197936
6-but-2-enoxypyridine-3-carbonitrile
CID 76938235
4-[4-[(4-methylphenoxy)methoxy]phenyl]benzonitrile
CID 129203224
4-[4-[5-[(Z)-pent-3-enoxy]pyrimidin-2-yl]phenyl]benzonitrile
CID 70153434
4-[4-[(E)-hept-3-enoxy]phenyl]benzonitrile
CID 70154203
1-[(E)-but-2-enoxy]-4-iodobenzene
CID 87803030

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-but-2-enoxy]phenyl]benzonitrile?
The IUPAC name of 4-[4-[(E)-but-2-enoxy]phenyl]benzonitrile (CID 70154357) is 4-[4-[(E)-but-2-enoxy]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[(E)-but-2-enoxy]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[(E)-but-2-enoxy]phenyl]benzonitrile is C/C=C/COc1ccc(-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[4-[(E)-but-2-enoxy]phenyl]benzonitrile?
The InChIKey is ZPQSDXXMBBKYJV-NSCUHMNNSA-N. The full InChI is InChI=1S/C17H15NO/c1-2-3-12-19-17-10-8-16(9-11-17)15-6-4-14(13-18)5-7-15/h2-11H,12H2,1H3/b3-2+.
What are the key properties of 4-[4-[(E)-but-2-enoxy]phenyl]benzonitrile?
4-[4-[(E)-but-2-enoxy]phenyl]benzonitrile has a molecular weight of 249.31 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-but-2-enoxy]phenyl]benzonitrile is sourced from PubChem (CID 70154357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).