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

C25H15Cl3F3NO2 — CID 86675180

IUPAC2-[[2-chloro-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)cc1Cl
InChIInChI=1S/C25H15Cl3F3NO2/c26-17-10-16(11-18(27)12-17)21(25(29,30)31)8-6-14-5-7-15(22(28)9-14)13-32-23(33)19-3-1-2-4-20(19)24(32)34/h1-12,21H,13H2/b8-6+
InChIKeyFGXSMGSVCHEKPF-SOFGYWHQSA-N
MW524.75 g/mol
LogP7.80
Rot. Bonds5

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

2-[[2-chloro-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]isoindole-1,3-dione (PubChem CID 86675180) has the molecular formula C25H15Cl3F3NO2 and a molecular weight of 524.75 g/mol. Its IUPAC name is 2-[[2-chloro-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[2-chloro-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]isoindole-1,3-dione
PubChem CID86675180
Molecular FormulaC25H15Cl3F3NO2
Molecular Weight524.75 g/mol
Exact Mass523.01
IUPAC Name2-[[2-chloro-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)cc1Cl
InChIInChI=1S/C25H15Cl3F3NO2/c26-17-10-16(11-18(27)12-17)21(25(29,30)31)8-6-14-5-7-15(22(28)9-14)13-32-23(33)19-3-1-2-4-20(19)24(32)34/h1-12,21H,13H2/b8-6+
InChIKeyFGXSMGSVCHEKPF-SOFGYWHQSA-N
XLogP7.80
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.75
LogP ≤ 57.80
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-[[2-chloro-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[2-chloro-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]isoindole-1,3-dione (CID 86675180) is 2-[[2-chloro-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-[[2-chloro-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[2-chloro-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)cc1Cl.
What is the InChIKey of 2-[[2-chloro-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]isoindole-1,3-dione?
The InChIKey is FGXSMGSVCHEKPF-SOFGYWHQSA-N. The full InChI is InChI=1S/C25H15Cl3F3NO2/c26-17-10-16(11-18(27)12-17)21(25(29,30)31)8-6-14-5-7-15(22(28)9-14)13-32-23(33)19-3-1-2-4-20(19)24(32)34/h1-12,21H,13H2/b8-6+.
What are the key properties of 2-[[2-chloro-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]isoindole-1,3-dione?
2-[[2-chloro-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]isoindole-1,3-dione has a molecular weight of 524.75 g/mol, XLogP of 7.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 86675180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).