2-[(E)-2-(4-methylphenyl)but-1-enyl]benzonitrile

C18H17N — CID 129304021

IUPAC2-[(E)-2-(4-methylphenyl)but-1-enyl]benzonitrile
SMILESCC/C(=C\c1ccccc1C#N)c1ccc(C)cc1
InChIInChI=1S/C18H17N/c1-3-15(16-10-8-14(2)9-11-16)12-17-6-4-5-7-18(17)13-19/h4-12H,3H2,1-2H3/b15-12+
InChIKeyKDLCLTASCGHFMS-NTCAYCPXSA-N
MW247.34 g/mol
LogP4.82
Rot. Bonds3

About 2-[(E)-2-(4-methylphenyl)but-1-enyl]benzonitrile

2-[(E)-2-(4-methylphenyl)but-1-enyl]benzonitrile (PubChem CID 129304021) has the molecular formula C18H17N and a molecular weight of 247.34 g/mol. Its IUPAC name is 2-[(E)-2-(4-methylphenyl)but-1-enyl]benzonitrile.

Molecular Properties

Compound Name2-[(E)-2-(4-methylphenyl)but-1-enyl]benzonitrile
PubChem CID129304021
Molecular FormulaC18H17N
Molecular Weight247.34 g/mol
Exact Mass247.14
IUPAC Name2-[(E)-2-(4-methylphenyl)but-1-enyl]benzonitrile
SMILESCC/C(=C\c1ccccc1C#N)c1ccc(C)cc1
InChIInChI=1S/C18H17N/c1-3-15(16-10-8-14(2)9-11-16)12-17-6-4-5-7-18(17)13-19/h4-12H,3H2,1-2H3/b15-12+
InChIKeyKDLCLTASCGHFMS-NTCAYCPXSA-N
XLogP4.82
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-methylphenyl)but-1-enyl]benzonitrile?
The IUPAC name of 2-[(E)-2-(4-methylphenyl)but-1-enyl]benzonitrile (CID 129304021) is 2-[(E)-2-(4-methylphenyl)but-1-enyl]benzonitrile.
What is the SMILES notation for 2-[(E)-2-(4-methylphenyl)but-1-enyl]benzonitrile?
The canonical SMILES for 2-[(E)-2-(4-methylphenyl)but-1-enyl]benzonitrile is CC/C(=C\c1ccccc1C#N)c1ccc(C)cc1.
What is the InChIKey of 2-[(E)-2-(4-methylphenyl)but-1-enyl]benzonitrile?
The InChIKey is KDLCLTASCGHFMS-NTCAYCPXSA-N. The full InChI is InChI=1S/C18H17N/c1-3-15(16-10-8-14(2)9-11-16)12-17-6-4-5-7-18(17)13-19/h4-12H,3H2,1-2H3/b15-12+.
What are the key properties of 2-[(E)-2-(4-methylphenyl)but-1-enyl]benzonitrile?
2-[(E)-2-(4-methylphenyl)but-1-enyl]benzonitrile has a molecular weight of 247.34 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-methylphenyl)but-1-enyl]benzonitrile is sourced from PubChem (CID 129304021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).