2-[[(E)-3-phenylprop-2-enoxy]methyl]benzonitrile

C17H15NO — CID 43128816

IUPAC2-[[(E)-3-phenylprop-2-enoxy]methyl]benzonitrile
SMILESN#Cc1ccccc1COC/C=C/c1ccccc1
InChIInChI=1S/C17H15NO/c18-13-16-10-4-5-11-17(16)14-19-12-6-9-15-7-2-1-3-8-15/h1-11H,12,14H2/b9-6+
InChIKeyVZBMQDSJRWZWSB-RMKNXTFCSA-N
MW249.31 g/mol
LogP3.79
Rot. Bonds5

About 2-[[(E)-3-phenylprop-2-enoxy]methyl]benzonitrile

2-[[(E)-3-phenylprop-2-enoxy]methyl]benzonitrile (PubChem CID 43128816) has the molecular formula C17H15NO and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-[[(E)-3-phenylprop-2-enoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[(E)-3-phenylprop-2-enoxy]methyl]benzonitrile
PubChem CID43128816
Molecular FormulaC17H15NO
Molecular Weight249.31 g/mol
Exact Mass249.12
IUPAC Name2-[[(E)-3-phenylprop-2-enoxy]methyl]benzonitrile
SMILESN#Cc1ccccc1COC/C=C/c1ccccc1
InChIInChI=1S/C17H15NO/c18-13-16-10-4-5-11-17(16)14-19-12-6-9-15-7-2-1-3-8-15/h1-11H,12,14H2/b9-6+
InChIKeyVZBMQDSJRWZWSB-RMKNXTFCSA-N
XLogP3.79
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-3-phenylprop-2-enoxy]propanenitrile
CID 43128812
1,3,5-tris[[(E)-3-phenylprop-2-enoxy]methyl]benzene
CID 15531172
1-nitro-4-[[(E)-3-phenylprop-2-enoxy]methyl]benzene
CID 10858524
[(E)-3-[4-[(E)-3-phenylprop-2-enoxy]butoxy]prop-1-enyl]benzene
CID 15531171
2-[(2-methylpropan-2-yl)oxymethyl]benzonitrile
CID 29001545
[(Z)-3-prop-2-ynoxyprop-1-enyl]benzene
CID 129361921
3-[4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoic acid
CID 900836
1-iodo-4-(3-phenylprop-2-enoxymethyl)benzene
CID 77070500
[(E)-3-[(E)-4-iodobut-2-enoxy]prop-1-enyl]benzene
CID 135085265
2-chloro-4-(3-phenylprop-2-enoxy)benzonitrile
CID 76981690
4-[[(E)-3-(4-methylphenyl)prop-2-enoxy]methyl]naphthalene-2-carbonitrile
CID 177402795
3-(2-bromoethoxy)prop-1-enylbenzene
CID 72731799

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-phenylprop-2-enoxy]methyl]benzonitrile?
The IUPAC name of 2-[[(E)-3-phenylprop-2-enoxy]methyl]benzonitrile (CID 43128816) is 2-[[(E)-3-phenylprop-2-enoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[(E)-3-phenylprop-2-enoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[(E)-3-phenylprop-2-enoxy]methyl]benzonitrile is N#Cc1ccccc1COC/C=C/c1ccccc1.
What is the InChIKey of 2-[[(E)-3-phenylprop-2-enoxy]methyl]benzonitrile?
The InChIKey is VZBMQDSJRWZWSB-RMKNXTFCSA-N. The full InChI is InChI=1S/C17H15NO/c18-13-16-10-4-5-11-17(16)14-19-12-6-9-15-7-2-1-3-8-15/h1-11H,12,14H2/b9-6+.
What are the key properties of 2-[[(E)-3-phenylprop-2-enoxy]methyl]benzonitrile?
2-[[(E)-3-phenylprop-2-enoxy]methyl]benzonitrile has a molecular weight of 249.31 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-phenylprop-2-enoxy]methyl]benzonitrile is sourced from PubChem (CID 43128816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).