2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]acetonitrile

C20H21N — CID 170560539

IUPAC2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]acetonitrile
SMILESCC(C)(C)c1ccc(/C=C/c2ccccc2CC#N)cc1
InChIInChI=1S/C20H21N/c1-20(2,3)19-12-9-16(10-13-19)8-11-17-6-4-5-7-18(17)14-15-21/h4-13H,14H2,1-3H3/b11-8+
InChIKeyFBLWGCPCFGGSFE-DHZHZOJOSA-N
MW275.39 g/mol
LogP5.22
Rot. Bonds3

About 2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]acetonitrile

2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]acetonitrile (PubChem CID 170560539) has the molecular formula C20H21N and a molecular weight of 275.39 g/mol. Its IUPAC name is 2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]acetonitrile
PubChem CID170560539
Molecular FormulaC20H21N
Molecular Weight275.39 g/mol
Exact Mass275.17
IUPAC Name2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]acetonitrile
SMILESCC(C)(C)c1ccc(/C=C/c2ccccc2CC#N)cc1
InChIInChI=1S/C20H21N/c1-20(2,3)19-12-9-16(10-13-19)8-11-17-6-4-5-7-18(17)14-15-21/h4-13H,14H2,1-3H3/b11-8+
InChIKeyFBLWGCPCFGGSFE-DHZHZOJOSA-N
XLogP5.22
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500275.39
LogP ≤ 55.22
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-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]acetonitrile?
The IUPAC name of 2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]acetonitrile (CID 170560539) is 2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]acetonitrile.
What is the SMILES notation for 2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]acetonitrile?
The canonical SMILES for 2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]acetonitrile is CC(C)(C)c1ccc(/C=C/c2ccccc2CC#N)cc1.
What is the InChIKey of 2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]acetonitrile?
The InChIKey is FBLWGCPCFGGSFE-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H21N/c1-20(2,3)19-12-9-16(10-13-19)8-11-17-6-4-5-7-18(17)14-15-21/h4-13H,14H2,1-3H3/b11-8+.
What are the key properties of 2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]acetonitrile?
2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]acetonitrile has a molecular weight of 275.39 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]acetonitrile is sourced from PubChem (CID 170560539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).