(E)-2,2-dimethyl-4-(4-phenylphenyl)but-3-enenitrile

C18H17N — CID 146167998

IUPAC(E)-2,2-dimethyl-4-(4-phenylphenyl)but-3-enenitrile
SMILESCC(C)(C#N)/C=C/c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H17N/c1-18(2,14-19)13-12-15-8-10-17(11-9-15)16-6-4-3-5-7-16/h3-13H,1-2H3/b13-12+
InChIKeyJGYIASZBDPKXEX-OUKQBFOZSA-N
MW247.34 g/mol
LogP4.92
Rot. Bonds3

About (E)-2,2-dimethyl-4-(4-phenylphenyl)but-3-enenitrile

(E)-2,2-dimethyl-4-(4-phenylphenyl)but-3-enenitrile (PubChem CID 146167998) has the molecular formula C18H17N and a molecular weight of 247.34 g/mol. Its IUPAC name is (E)-2,2-dimethyl-4-(4-phenylphenyl)but-3-enenitrile.

Molecular Properties

Compound Name(E)-2,2-dimethyl-4-(4-phenylphenyl)but-3-enenitrile
PubChem CID146167998
Molecular FormulaC18H17N
Molecular Weight247.34 g/mol
Exact Mass247.14
IUPAC Name(E)-2,2-dimethyl-4-(4-phenylphenyl)but-3-enenitrile
SMILESCC(C)(C#N)/C=C/c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H17N/c1-18(2,14-19)13-12-15-8-10-17(11-9-15)16-6-4-3-5-7-16/h3-13H,1-2H3/b13-12+
InChIKeyJGYIASZBDPKXEX-OUKQBFOZSA-N
XLogP4.92
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 ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (E)-2,2-dimethyl-4-(4-phenylphenyl)but-3-enenitrile?
The IUPAC name of (E)-2,2-dimethyl-4-(4-phenylphenyl)but-3-enenitrile (CID 146167998) is (E)-2,2-dimethyl-4-(4-phenylphenyl)but-3-enenitrile.
What is the SMILES notation for (E)-2,2-dimethyl-4-(4-phenylphenyl)but-3-enenitrile?
The canonical SMILES for (E)-2,2-dimethyl-4-(4-phenylphenyl)but-3-enenitrile is CC(C)(C#N)/C=C/c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (E)-2,2-dimethyl-4-(4-phenylphenyl)but-3-enenitrile?
The InChIKey is JGYIASZBDPKXEX-OUKQBFOZSA-N. The full InChI is InChI=1S/C18H17N/c1-18(2,14-19)13-12-15-8-10-17(11-9-15)16-6-4-3-5-7-16/h3-13H,1-2H3/b13-12+.
What are the key properties of (E)-2,2-dimethyl-4-(4-phenylphenyl)but-3-enenitrile?
(E)-2,2-dimethyl-4-(4-phenylphenyl)but-3-enenitrile has a molecular weight of 247.34 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,2-dimethyl-4-(4-phenylphenyl)but-3-enenitrile is sourced from PubChem (CID 146167998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).