3-[(1E,3R)-3-hydroxy-1-phenylhexa-1,5-dien-3-yl]benzonitrile

C19H17NO — CID 50924177

IUPAC3-[(1E,3R)-3-hydroxy-1-phenylhexa-1,5-dien-3-yl]benzonitrile
SMILESC=CC[C@@](O)(/C=C/c1ccccc1)c1cccc(C#N)c1
InChIInChI=1S/C19H17NO/c1-2-12-19(21,13-11-16-7-4-3-5-8-16)18-10-6-9-17(14-18)15-20/h2-11,13-14,21H,1,12H2/b13-11+/t19-/m1/s1
InChIKeyXTKJPAAXMLKTRR-XSSIKURBSA-N
MW275.35 g/mol
LogP4.04
Rot. Bonds5

About 3-[(1E,3R)-3-hydroxy-1-phenylhexa-1,5-dien-3-yl]benzonitrile

3-[(1E,3R)-3-hydroxy-1-phenylhexa-1,5-dien-3-yl]benzonitrile (PubChem CID 50924177) has the molecular formula C19H17NO and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-[(1E,3R)-3-hydroxy-1-phenylhexa-1,5-dien-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[(1E,3R)-3-hydroxy-1-phenylhexa-1,5-dien-3-yl]benzonitrile
PubChem CID50924177
Molecular FormulaC19H17NO
Molecular Weight275.35 g/mol
Exact Mass275.13
IUPAC Name3-[(1E,3R)-3-hydroxy-1-phenylhexa-1,5-dien-3-yl]benzonitrile
SMILESC=CC[C@@](O)(/C=C/c1ccccc1)c1cccc(C#N)c1
InChIInChI=1S/C19H17NO/c1-2-12-19(21,13-11-16-7-4-3-5-8-16)18-10-6-9-17(14-18)15-20/h2-11,13-14,21H,1,12H2/b13-11+/t19-/m1/s1
InChIKeyXTKJPAAXMLKTRR-XSSIKURBSA-N
XLogP4.04
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1E,3R)-3-hydroxy-1-phenylhexa-1,5-dien-3-yl]benzonitrile?
The IUPAC name of 3-[(1E,3R)-3-hydroxy-1-phenylhexa-1,5-dien-3-yl]benzonitrile (CID 50924177) is 3-[(1E,3R)-3-hydroxy-1-phenylhexa-1,5-dien-3-yl]benzonitrile.
What is the SMILES notation for 3-[(1E,3R)-3-hydroxy-1-phenylhexa-1,5-dien-3-yl]benzonitrile?
The canonical SMILES for 3-[(1E,3R)-3-hydroxy-1-phenylhexa-1,5-dien-3-yl]benzonitrile is C=CC[C@@](O)(/C=C/c1ccccc1)c1cccc(C#N)c1.
What is the InChIKey of 3-[(1E,3R)-3-hydroxy-1-phenylhexa-1,5-dien-3-yl]benzonitrile?
The InChIKey is XTKJPAAXMLKTRR-XSSIKURBSA-N. The full InChI is InChI=1S/C19H17NO/c1-2-12-19(21,13-11-16-7-4-3-5-8-16)18-10-6-9-17(14-18)15-20/h2-11,13-14,21H,1,12H2/b13-11+/t19-/m1/s1.
What are the key properties of 3-[(1E,3R)-3-hydroxy-1-phenylhexa-1,5-dien-3-yl]benzonitrile?
3-[(1E,3R)-3-hydroxy-1-phenylhexa-1,5-dien-3-yl]benzonitrile has a molecular weight of 275.35 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E,3R)-3-hydroxy-1-phenylhexa-1,5-dien-3-yl]benzonitrile is sourced from PubChem (CID 50924177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).