2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]isoindole-1,3-dione

C26H23NO2 — CID 122192270

IUPAC2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]isoindole-1,3-dione
SMILESCC(C)(C)c1ccc(/C=C/c2ccccc2N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C26H23NO2/c1-26(2,3)20-16-13-18(14-17-20)12-15-19-8-4-7-11-23(19)27-24(28)21-9-5-6-10-22(21)25(27)29/h4-17H,1-3H3/b15-12+
InChIKeyLQRNEZAKFFQFIO-NTCAYCPXSA-N
MW381.48 g/mol
LogP5.96
Rot. Bonds3

About 2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]isoindole-1,3-dione

2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]isoindole-1,3-dione (PubChem CID 122192270) has the molecular formula C26H23NO2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]isoindole-1,3-dione
PubChem CID122192270
Molecular FormulaC26H23NO2
Molecular Weight381.48 g/mol
Exact Mass381.17
IUPAC Name2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]isoindole-1,3-dione
SMILESCC(C)(C)c1ccc(/C=C/c2ccccc2N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C26H23NO2/c1-26(2,3)20-16-13-18(14-17-20)12-15-19-8-4-7-11-23(19)27-24(28)21-9-5-6-10-22(21)25(27)29/h4-17H,1-3H3/b15-12+
InChIKeyLQRNEZAKFFQFIO-NTCAYCPXSA-N
XLogP5.96
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.48
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'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]isoindole-1,3-dione?
The IUPAC name of 2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]isoindole-1,3-dione (CID 122192270) is 2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]isoindole-1,3-dione is CC(C)(C)c1ccc(/C=C/c2ccccc2N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]isoindole-1,3-dione?
The InChIKey is LQRNEZAKFFQFIO-NTCAYCPXSA-N. The full InChI is InChI=1S/C26H23NO2/c1-26(2,3)20-16-13-18(14-17-20)12-15-19-8-4-7-11-23(19)27-24(28)21-9-5-6-10-22(21)25(27)29/h4-17H,1-3H3/b15-12+.
What are the key properties of 2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]isoindole-1,3-dione?
2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]isoindole-1,3-dione has a molecular weight of 381.48 g/mol, XLogP of 5.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 122192270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).