3-[(2E)-3-phenylpenta-2,4-dienyl]benzonitrile

C18H15N — CID 144956921

IUPAC3-[(2E)-3-phenylpenta-2,4-dienyl]benzonitrile
SMILESC=C/C(=C\Cc1cccc(C#N)c1)c1ccccc1
InChIInChI=1S/C18H15N/c1-2-17(18-9-4-3-5-10-18)12-11-15-7-6-8-16(13-15)14-19/h2-10,12-13H,1,11H2/b17-12+
InChIKeyMULAIXLMFCJSKA-SFQUDFHCSA-N
MW245.32 g/mol
LogP4.37
Rot. Bonds4

About 3-[(2E)-3-phenylpenta-2,4-dienyl]benzonitrile

3-[(2E)-3-phenylpenta-2,4-dienyl]benzonitrile (PubChem CID 144956921) has the molecular formula C18H15N and a molecular weight of 245.32 g/mol. Its IUPAC name is 3-[(2E)-3-phenylpenta-2,4-dienyl]benzonitrile.

Molecular Properties

Compound Name3-[(2E)-3-phenylpenta-2,4-dienyl]benzonitrile
PubChem CID144956921
Molecular FormulaC18H15N
Molecular Weight245.32 g/mol
Exact Mass245.12
IUPAC Name3-[(2E)-3-phenylpenta-2,4-dienyl]benzonitrile
SMILESC=C/C(=C\Cc1cccc(C#N)c1)c1ccccc1
InChIInChI=1S/C18H15N/c1-2-17(18-9-4-3-5-10-18)12-11-15-7-6-8-16(13-15)14-19/h2-10,12-13H,1,11H2/b17-12+
InChIKeyMULAIXLMFCJSKA-SFQUDFHCSA-N
XLogP4.37
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]benzonitrile
CID 89247823
N'-[(3-cyanophenyl)methyl]benzenecarboximidamide
CID 63175867
3-[(dibenzylamino)methyl]benzonitrile
CID 39161516
(2Z)-3-phenylpenta-2,4-dien-1-ol
CID 121216692
N-[(3-cyanophenyl)methyl]-N-methylbenzamide
CID 47161976
3-(2-hydroxyethyl)benzonitrile
CID 14926727
(E)-2-[3-[(Z)-3-cyano-3-phenylprop-2-enyl]phenyl]-3-methylbut-2-enedinitrile
CID 154933396
3-(phosphanylmethyl)benzonitrile
CID 143041927
benzonitrile;prop-2-enoic acid
CID 157342322
5-(3-cyanophenyl)pent-3-enyl hydrogen carbonate
CID 70012438
(Z)-2,4-diphenylbut-2-en-1-imine
CID 144876754
3-(disulfanylmethyl)benzonitrile
CID 129166878

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-3-phenylpenta-2,4-dienyl]benzonitrile?
The IUPAC name of 3-[(2E)-3-phenylpenta-2,4-dienyl]benzonitrile (CID 144956921) is 3-[(2E)-3-phenylpenta-2,4-dienyl]benzonitrile.
What is the SMILES notation for 3-[(2E)-3-phenylpenta-2,4-dienyl]benzonitrile?
The canonical SMILES for 3-[(2E)-3-phenylpenta-2,4-dienyl]benzonitrile is C=C/C(=C\Cc1cccc(C#N)c1)c1ccccc1.
What is the InChIKey of 3-[(2E)-3-phenylpenta-2,4-dienyl]benzonitrile?
The InChIKey is MULAIXLMFCJSKA-SFQUDFHCSA-N. The full InChI is InChI=1S/C18H15N/c1-2-17(18-9-4-3-5-10-18)12-11-15-7-6-8-16(13-15)14-19/h2-10,12-13H,1,11H2/b17-12+.
What are the key properties of 3-[(2E)-3-phenylpenta-2,4-dienyl]benzonitrile?
3-[(2E)-3-phenylpenta-2,4-dienyl]benzonitrile has a molecular weight of 245.32 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-3-phenylpenta-2,4-dienyl]benzonitrile is sourced from PubChem (CID 144956921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).