3-[(E)-2-(4-hydroxy-2-methylphenyl)ethenyl]benzonitrile

C16H13NO — CID 155479657

IUPAC3-[(E)-2-(4-hydroxy-2-methylphenyl)ethenyl]benzonitrile
SMILESCc1cc(O)ccc1/C=C/c1cccc(C#N)c1
InChIInChI=1S/C16H13NO/c1-12-9-16(18)8-7-15(12)6-5-13-3-2-4-14(10-13)11-17/h2-10,18H,1H3/b6-5+
InChIKeyPZPOJTTZLKZVBP-AATRIKPKSA-N
MW235.29 g/mol
LogP3.74
Rot. Bonds2

About 3-[(E)-2-(4-hydroxy-2-methylphenyl)ethenyl]benzonitrile

3-[(E)-2-(4-hydroxy-2-methylphenyl)ethenyl]benzonitrile (PubChem CID 155479657) has the molecular formula C16H13NO and a molecular weight of 235.29 g/mol. Its IUPAC name is 3-[(E)-2-(4-hydroxy-2-methylphenyl)ethenyl]benzonitrile.

Molecular Properties

Compound Name3-[(E)-2-(4-hydroxy-2-methylphenyl)ethenyl]benzonitrile
PubChem CID155479657
Molecular FormulaC16H13NO
Molecular Weight235.29 g/mol
Exact Mass235.10
IUPAC Name3-[(E)-2-(4-hydroxy-2-methylphenyl)ethenyl]benzonitrile
SMILESCc1cc(O)ccc1/C=C/c1cccc(C#N)c1
InChIInChI=1S/C16H13NO/c1-12-9-16(18)8-7-15(12)6-5-13-3-2-4-14(10-13)11-17/h2-10,18H,1H3/b6-5+
InChIKeyPZPOJTTZLKZVBP-AATRIKPKSA-N
XLogP3.74
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-2-(4-hydroxy-2-methylphenyl)ethenyl]benzoic acid
CID 155479639
3-(3-oxobut-1-enyl)benzonitrile
CID 54320698
3-[(Z)-3-methylbut-1-enyl]benzonitrile
CID 13297012
3-but-1-enylbenzonitrile
CID 66844628
4-[2-(3-hydroxyphenyl)ethenyl]benzene-1,3-diol
CID 54100227
4-(2-dibenzofuran-3-ylethenyl)-3-methylbenzonitrile
CID 54352112
1-(bromomethyl)-4-methoxy-2-methylbenzene;3-[(E)-2-(4-hydroxy-2-methylphenyl)ethenyl]benzonitrile;3-methoxybenzonitrile;4-methoxy-2-methylbenzaldehyde;3-[(E)-2-(4-methoxy-2-methylphenyl)ethenyl]benzonitrile;(4-methoxy-2-methylphenyl)methanol;(4-methoxy-2-methylphenyl)methyl-triphenylphosphanium;tribromoborane;tribromophosphane;triphenylphosphane;bromide
CID 163641760
(Z)-3-(3-cyanophenyl)prop-2-enoate
CID 86306265
3-[(Z)-3-oxo-3-phenylprop-1-enyl]benzonitrile
CID 54607419
3-(2,2-dichloroethenyl)benzonitrile
CID 5324892
4-[2-[4-[2-(2-methylphenyl)ethenyl]phenyl]ethenyl]benzonitrile
CID 142825891
3-[(E)-2-pyridin-2-ylethenyl]benzonitrile
CID 18763276

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(4-hydroxy-2-methylphenyl)ethenyl]benzonitrile?
The IUPAC name of 3-[(E)-2-(4-hydroxy-2-methylphenyl)ethenyl]benzonitrile (CID 155479657) is 3-[(E)-2-(4-hydroxy-2-methylphenyl)ethenyl]benzonitrile.
What is the SMILES notation for 3-[(E)-2-(4-hydroxy-2-methylphenyl)ethenyl]benzonitrile?
The canonical SMILES for 3-[(E)-2-(4-hydroxy-2-methylphenyl)ethenyl]benzonitrile is Cc1cc(O)ccc1/C=C/c1cccc(C#N)c1.
What is the InChIKey of 3-[(E)-2-(4-hydroxy-2-methylphenyl)ethenyl]benzonitrile?
The InChIKey is PZPOJTTZLKZVBP-AATRIKPKSA-N. The full InChI is InChI=1S/C16H13NO/c1-12-9-16(18)8-7-15(12)6-5-13-3-2-4-14(10-13)11-17/h2-10,18H,1H3/b6-5+.
What are the key properties of 3-[(E)-2-(4-hydroxy-2-methylphenyl)ethenyl]benzonitrile?
3-[(E)-2-(4-hydroxy-2-methylphenyl)ethenyl]benzonitrile has a molecular weight of 235.29 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(4-hydroxy-2-methylphenyl)ethenyl]benzonitrile is sourced from PubChem (CID 155479657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).