2-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]isoindole-1,3-dione

C26H19ClF3NO2 — CID 134225583

IUPAC2-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]isoindole-1,3-dione
SMILESCc1cc(Cl)cc(C(/C=C/c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)C(F)(F)F)c1
InChIInChI=1S/C26H19ClF3NO2/c1-16-12-19(14-20(27)13-16)23(26(28,29)30)11-10-17-6-8-18(9-7-17)15-31-24(32)21-4-2-3-5-22(21)25(31)33/h2-14,23H,15H2,1H3/b11-10+
InChIKeyIAWRKSZBWORHKF-ZHACJKMWSA-N
MW469.89 g/mol
LogP6.80
Rot. Bonds5

About 2-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]isoindole-1,3-dione

2-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]isoindole-1,3-dione (PubChem CID 134225583) has the molecular formula C26H19ClF3NO2 and a molecular weight of 469.89 g/mol. Its IUPAC name is 2-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]isoindole-1,3-dione
PubChem CID134225583
Molecular FormulaC26H19ClF3NO2
Molecular Weight469.89 g/mol
Exact Mass469.11
IUPAC Name2-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]isoindole-1,3-dione
SMILESCc1cc(Cl)cc(C(/C=C/c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)C(F)(F)F)c1
InChIInChI=1S/C26H19ClF3NO2/c1-16-12-19(14-20(27)13-16)23(26(28,29)30)11-10-17-6-8-18(9-7-17)15-31-24(32)21-4-2-3-5-22(21)25(31)33/h2-14,23H,15H2,1H3/b11-10+
InChIKeyIAWRKSZBWORHKF-ZHACJKMWSA-N
XLogP6.80
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.89
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]isoindole-1,3-dione (CID 134225583) is 2-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]isoindole-1,3-dione is Cc1cc(Cl)cc(C(/C=C/c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)C(F)(F)F)c1.
What is the InChIKey of 2-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]isoindole-1,3-dione?
The InChIKey is IAWRKSZBWORHKF-ZHACJKMWSA-N. The full InChI is InChI=1S/C26H19ClF3NO2/c1-16-12-19(14-20(27)13-16)23(26(28,29)30)11-10-17-6-8-18(9-7-17)15-31-24(32)21-4-2-3-5-22(21)25(31)33/h2-14,23H,15H2,1H3/b11-10+.
What are the key properties of 2-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]isoindole-1,3-dione?
2-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]isoindole-1,3-dione has a molecular weight of 469.89 g/mol, XLogP of 6.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 134225583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).