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

C28H24F3NO2 — CID 134225575

IUPAC2-[[4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methyl]isoindole-1,3-dione
SMILESCc1cc(C)cc(C(/C=C/c2ccc(CN3C(=O)c4ccccc4C3=O)c(C)c2)C(F)(F)F)c1
InChIInChI=1S/C28H24F3NO2/c1-17-12-18(2)14-22(13-17)25(28(29,30)31)11-9-20-8-10-21(19(3)15-20)16-32-26(33)23-6-4-5-7-24(23)27(32)34/h4-15,25H,16H2,1-3H3/b11-9+
InChIKeyDEANWNNQBFMKII-PKNBQFBNSA-N
MW463.50 g/mol
LogP6.77
Rot. Bonds5

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

2-[[4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methyl]isoindole-1,3-dione (PubChem CID 134225575) has the molecular formula C28H24F3NO2 and a molecular weight of 463.50 g/mol. Its IUPAC name is 2-[[4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methyl]isoindole-1,3-dione
PubChem CID134225575
Molecular FormulaC28H24F3NO2
Molecular Weight463.50 g/mol
Exact Mass463.18
IUPAC Name2-[[4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methyl]isoindole-1,3-dione
SMILESCc1cc(C)cc(C(/C=C/c2ccc(CN3C(=O)c4ccccc4C3=O)c(C)c2)C(F)(F)F)c1
InChIInChI=1S/C28H24F3NO2/c1-17-12-18(2)14-22(13-17)25(28(29,30)31)11-9-20-8-10-21(19(3)15-20)16-32-26(33)23-6-4-5-7-24(23)27(32)34/h4-15,25H,16H2,1-3H3/b11-9+
InChIKeyDEANWNNQBFMKII-PKNBQFBNSA-N
XLogP6.77
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.50
LogP ≤ 56.77
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-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methyl]isoindole-1,3-dione (CID 134225575) is 2-[[4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methyl]isoindole-1,3-dione is Cc1cc(C)cc(C(/C=C/c2ccc(CN3C(=O)c4ccccc4C3=O)c(C)c2)C(F)(F)F)c1.
What is the InChIKey of 2-[[4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methyl]isoindole-1,3-dione?
The InChIKey is DEANWNNQBFMKII-PKNBQFBNSA-N. The full InChI is InChI=1S/C28H24F3NO2/c1-17-12-18(2)14-22(13-17)25(28(29,30)31)11-9-20-8-10-21(19(3)15-20)16-32-26(33)23-6-4-5-7-24(23)27(32)34/h4-15,25H,16H2,1-3H3/b11-9+.
What are the key properties of 2-[[4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methyl]isoindole-1,3-dione?
2-[[4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methyl]isoindole-1,3-dione has a molecular weight of 463.50 g/mol, XLogP of 6.77, 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-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 134225575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).