2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]isoindole-1,3-dione

C25H14BrCl3F3NO2 — CID 89308655

IUPAC2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C25H14BrCl3F3NO2/c26-19-9-13(6-8-18(25(30,31)32)15-10-20(27)22(29)21(28)11-15)5-7-14(19)12-33-23(34)16-3-1-2-4-17(16)24(33)35/h1-11,18H,12H2/b8-6+
InChIKeyLDQRFHCPKZAXEF-SOFGYWHQSA-N
MW603.65 g/mol
LogP8.56
Rot. Bonds5

About 2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]isoindole-1,3-dione

2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]isoindole-1,3-dione (PubChem CID 89308655) has the molecular formula C25H14BrCl3F3NO2 and a molecular weight of 603.65 g/mol. Its IUPAC name is 2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]isoindole-1,3-dione
PubChem CID89308655
Molecular FormulaC25H14BrCl3F3NO2
Molecular Weight603.65 g/mol
Exact Mass600.92
IUPAC Name2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C25H14BrCl3F3NO2/c26-19-9-13(6-8-18(25(30,31)32)15-10-20(27)22(29)21(28)11-15)5-7-14(19)12-33-23(34)16-3-1-2-4-17(16)24(33)35/h1-11,18H,12H2/b8-6+
InChIKeyLDQRFHCPKZAXEF-SOFGYWHQSA-N
XLogP8.56
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.65
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]isoindole-1,3-dione (CID 89308655) is 2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br.
What is the InChIKey of 2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]isoindole-1,3-dione?
The InChIKey is LDQRFHCPKZAXEF-SOFGYWHQSA-N. The full InChI is InChI=1S/C25H14BrCl3F3NO2/c26-19-9-13(6-8-18(25(30,31)32)15-10-20(27)22(29)21(28)11-15)5-7-14(19)12-33-23(34)16-3-1-2-4-17(16)24(33)35/h1-11,18H,12H2/b8-6+.
What are the key properties of 2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]isoindole-1,3-dione?
2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]isoindole-1,3-dione has a molecular weight of 603.65 g/mol, XLogP of 8.56, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 89308655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).