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

C25H15Cl3F3NO2 — CID 89308662

IUPAC2-[[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)cc1
InChIInChI=1S/C25H15Cl3F3NO2/c26-20-11-16(12-21(27)22(20)28)19(25(29,30)31)10-9-14-5-7-15(8-6-14)13-32-23(33)17-3-1-2-4-18(17)24(32)34/h1-12,19H,13H2/b10-9+
InChIKeyMQBCGHTXHKHRGL-MDZDMXLPSA-N
MW524.75 g/mol
LogP7.80
Rot. Bonds5

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

2-[[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]isoindole-1,3-dione (PubChem CID 89308662) has the molecular formula C25H15Cl3F3NO2 and a molecular weight of 524.75 g/mol. Its IUPAC name is 2-[[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]isoindole-1,3-dione
PubChem CID89308662
Molecular FormulaC25H15Cl3F3NO2
Molecular Weight524.75 g/mol
Exact Mass523.01
IUPAC Name2-[[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)cc1
InChIInChI=1S/C25H15Cl3F3NO2/c26-20-11-16(12-21(27)22(20)28)19(25(29,30)31)10-9-14-5-7-15(8-6-14)13-32-23(33)17-3-1-2-4-18(17)24(32)34/h1-12,19H,13H2/b10-9+
InChIKeyMQBCGHTXHKHRGL-MDZDMXLPSA-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': '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-[[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-[[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]isoindole-1,3-dione (CID 89308662) is 2-[[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-[[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-[[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)cc1.
What is the InChIKey of 2-[[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]isoindole-1,3-dione?
The InChIKey is MQBCGHTXHKHRGL-MDZDMXLPSA-N. The full InChI is InChI=1S/C25H15Cl3F3NO2/c26-20-11-16(12-21(27)22(20)28)19(25(29,30)31)10-9-14-5-7-15(8-6-14)13-32-23(33)17-3-1-2-4-18(17)24(32)34/h1-12,19H,13H2/b10-9+.
What are the key properties of 2-[[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]isoindole-1,3-dione?
2-[[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 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-[[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 89308662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).