(E)-2-(4-methylphenyl)-3-phenylbut-2-enedinitrile

C17H12N2 — CID 14025140

IUPAC(E)-2-(4-methylphenyl)-3-phenylbut-2-enedinitrile
SMILESCc1ccc(/C(C#N)=C(\C#N)c2ccccc2)cc1
InChIInChI=1S/C17H12N2/c1-13-7-9-15(10-8-13)17(12-19)16(11-18)14-5-3-2-4-6-14/h2-10H,1H3/b17-16+
InChIKeyDZPZSUWWBZYKLI-WUKNDPDISA-N
MW244.30 g/mol
LogP3.95
Rot. Bonds2

About (E)-2-(4-methylphenyl)-3-phenylbut-2-enedinitrile

(E)-2-(4-methylphenyl)-3-phenylbut-2-enedinitrile (PubChem CID 14025140) has the molecular formula C17H12N2 and a molecular weight of 244.30 g/mol. Its IUPAC name is (E)-2-(4-methylphenyl)-3-phenylbut-2-enedinitrile.

Molecular Properties

Compound Name(E)-2-(4-methylphenyl)-3-phenylbut-2-enedinitrile
PubChem CID14025140
Molecular FormulaC17H12N2
Molecular Weight244.30 g/mol
Exact Mass244.10
IUPAC Name(E)-2-(4-methylphenyl)-3-phenylbut-2-enedinitrile
SMILESCc1ccc(/C(C#N)=C(\C#N)c2ccccc2)cc1
InChIInChI=1S/C17H12N2/c1-13-7-9-15(10-8-13)17(12-19)16(11-18)14-5-3-2-4-6-14/h2-10H,1H3/b17-16+
InChIKeyDZPZSUWWBZYKLI-WUKNDPDISA-N
XLogP3.95
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-methylphenyl)-3-phenylbut-2-enedinitrile?
The IUPAC name of (E)-2-(4-methylphenyl)-3-phenylbut-2-enedinitrile (CID 14025140) is (E)-2-(4-methylphenyl)-3-phenylbut-2-enedinitrile.
What is the SMILES notation for (E)-2-(4-methylphenyl)-3-phenylbut-2-enedinitrile?
The canonical SMILES for (E)-2-(4-methylphenyl)-3-phenylbut-2-enedinitrile is Cc1ccc(/C(C#N)=C(\C#N)c2ccccc2)cc1.
What is the InChIKey of (E)-2-(4-methylphenyl)-3-phenylbut-2-enedinitrile?
The InChIKey is DZPZSUWWBZYKLI-WUKNDPDISA-N. The full InChI is InChI=1S/C17H12N2/c1-13-7-9-15(10-8-13)17(12-19)16(11-18)14-5-3-2-4-6-14/h2-10H,1H3/b17-16+.
What are the key properties of (E)-2-(4-methylphenyl)-3-phenylbut-2-enedinitrile?
(E)-2-(4-methylphenyl)-3-phenylbut-2-enedinitrile has a molecular weight of 244.30 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-methylphenyl)-3-phenylbut-2-enedinitrile is sourced from PubChem (CID 14025140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).