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

C25H16Cl2F3NO2 — CID 89308658

IUPAC2-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1ccc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1
InChIInChI=1S/C25H16Cl2F3NO2/c26-18-11-17(12-19(27)13-18)22(25(28,29)30)10-9-15-5-7-16(8-6-15)14-31-23(32)20-3-1-2-4-21(20)24(31)33/h1-13,22H,14H2/b10-9+
InChIKeyVVYZSIGAYDIWIJ-MDZDMXLPSA-N
MW490.31 g/mol
LogP7.15
Rot. Bonds5

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

2-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]isoindole-1,3-dione (PubChem CID 89308658) has the molecular formula C25H16Cl2F3NO2 and a molecular weight of 490.31 g/mol. Its IUPAC name is 2-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]isoindole-1,3-dione
PubChem CID89308658
Molecular FormulaC25H16Cl2F3NO2
Molecular Weight490.31 g/mol
Exact Mass489.05
IUPAC Name2-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1ccc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1
InChIInChI=1S/C25H16Cl2F3NO2/c26-18-11-17(12-19(27)13-18)22(25(28,29)30)10-9-15-5-7-16(8-6-15)14-31-23(32)20-3-1-2-4-21(20)24(31)33/h1-13,22H,14H2/b10-9+
InChIKeyVVYZSIGAYDIWIJ-MDZDMXLPSA-N
XLogP7.15
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.31
LogP ≤ 57.15
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-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]isoindole-1,3-dione (CID 89308658) is 2-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1ccc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1.
What is the InChIKey of 2-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]isoindole-1,3-dione?
The InChIKey is VVYZSIGAYDIWIJ-MDZDMXLPSA-N. The full InChI is InChI=1S/C25H16Cl2F3NO2/c26-18-11-17(12-19(27)13-18)22(25(28,29)30)10-9-15-5-7-16(8-6-15)14-31-23(32)20-3-1-2-4-21(20)24(31)33/h1-13,22H,14H2/b10-9+.
What are the key properties of 2-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]isoindole-1,3-dione?
2-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]isoindole-1,3-dione has a molecular weight of 490.31 g/mol, XLogP of 7.15, 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-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 89308658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).