4-[5-(4-cyanophenyl)hexa-1,5-dien-2-yl]benzonitrile

C20H16N2 — CID 122403774

IUPAC4-[5-(4-cyanophenyl)hexa-1,5-dien-2-yl]benzonitrile
SMILESC=C(CCC(=C)c1ccc(C#N)cc1)c1ccc(C#N)cc1
InChIInChI=1S/C20H16N2/c1-15(19-9-5-17(13-21)6-10-19)3-4-16(2)20-11-7-18(14-22)8-12-20/h5-12H,1-4H2
InChIKeyHYUMPDGSTOUGFB-UHFFFAOYSA-N
MW284.36 g/mol
LogP4.94
Rot. Bonds5

About 4-[5-(4-cyanophenyl)hexa-1,5-dien-2-yl]benzonitrile

4-[5-(4-cyanophenyl)hexa-1,5-dien-2-yl]benzonitrile (PubChem CID 122403774) has the molecular formula C20H16N2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 4-[5-(4-cyanophenyl)hexa-1,5-dien-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(4-cyanophenyl)hexa-1,5-dien-2-yl]benzonitrile
PubChem CID122403774
Molecular FormulaC20H16N2
Molecular Weight284.36 g/mol
Exact Mass284.13
IUPAC Name4-[5-(4-cyanophenyl)hexa-1,5-dien-2-yl]benzonitrile
SMILESC=C(CCC(=C)c1ccc(C#N)cc1)c1ccc(C#N)cc1
InChIInChI=1S/C20H16N2/c1-15(19-9-5-17(13-21)6-10-19)3-4-16(2)20-11-7-18(14-22)8-12-20/h5-12H,1-4H2
InChIKeyHYUMPDGSTOUGFB-UHFFFAOYSA-N
XLogP4.94
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-cyanophenyl)hexa-1,5-dien-2-yl]benzonitrile?
The IUPAC name of 4-[5-(4-cyanophenyl)hexa-1,5-dien-2-yl]benzonitrile (CID 122403774) is 4-[5-(4-cyanophenyl)hexa-1,5-dien-2-yl]benzonitrile.
What is the SMILES notation for 4-[5-(4-cyanophenyl)hexa-1,5-dien-2-yl]benzonitrile?
The canonical SMILES for 4-[5-(4-cyanophenyl)hexa-1,5-dien-2-yl]benzonitrile is C=C(CCC(=C)c1ccc(C#N)cc1)c1ccc(C#N)cc1.
What is the InChIKey of 4-[5-(4-cyanophenyl)hexa-1,5-dien-2-yl]benzonitrile?
The InChIKey is HYUMPDGSTOUGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2/c1-15(19-9-5-17(13-21)6-10-19)3-4-16(2)20-11-7-18(14-22)8-12-20/h5-12H,1-4H2.
What are the key properties of 4-[5-(4-cyanophenyl)hexa-1,5-dien-2-yl]benzonitrile?
4-[5-(4-cyanophenyl)hexa-1,5-dien-2-yl]benzonitrile has a molecular weight of 284.36 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-cyanophenyl)hexa-1,5-dien-2-yl]benzonitrile is sourced from PubChem (CID 122403774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).