2-[(1S)-1-[4-[2-(3,4,5-trichlorophenyl)-2-(trifluoromethyl)-3H-furan-4-yl]phenyl]ethyl]isoindole-1,3-dione

C27H17Cl3F3NO3 — CID 86730021

IUPAC2-[(1S)-1-[4-[2-(3,4,5-trichlorophenyl)-2-(trifluoromethyl)-3H-furan-4-yl]phenyl]ethyl]isoindole-1,3-dione
SMILESC[C@@H](c1ccc(C2=COC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H17Cl3F3NO3/c1-14(34-24(35)19-4-2-3-5-20(19)25(34)36)15-6-8-16(9-7-15)17-12-26(37-13-17,27(31,32)33)18-10-21(28)23(30)22(29)11-18/h2-11,13-14H,12H2,1H3/t14-,26?/m0/s1
InChIKeyXBKIUHSLVCYLOY-BAHZEXJQSA-N
MW566.79 g/mol
LogP8.22
Rot. Bonds4

About 2-[(1S)-1-[4-[2-(3,4,5-trichlorophenyl)-2-(trifluoromethyl)-3H-furan-4-yl]phenyl]ethyl]isoindole-1,3-dione

2-[(1S)-1-[4-[2-(3,4,5-trichlorophenyl)-2-(trifluoromethyl)-3H-furan-4-yl]phenyl]ethyl]isoindole-1,3-dione (PubChem CID 86730021) has the molecular formula C27H17Cl3F3NO3 and a molecular weight of 566.79 g/mol. Its IUPAC name is 2-[(1S)-1-[4-[2-(3,4,5-trichlorophenyl)-2-(trifluoromethyl)-3H-furan-4-yl]phenyl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(1S)-1-[4-[2-(3,4,5-trichlorophenyl)-2-(trifluoromethyl)-3H-furan-4-yl]phenyl]ethyl]isoindole-1,3-dione
PubChem CID86730021
Molecular FormulaC27H17Cl3F3NO3
Molecular Weight566.79 g/mol
Exact Mass565.02
IUPAC Name2-[(1S)-1-[4-[2-(3,4,5-trichlorophenyl)-2-(trifluoromethyl)-3H-furan-4-yl]phenyl]ethyl]isoindole-1,3-dione
SMILESC[C@@H](c1ccc(C2=COC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H17Cl3F3NO3/c1-14(34-24(35)19-4-2-3-5-20(19)25(34)36)15-6-8-16(9-7-15)17-12-26(37-13-17,27(31,32)33)18-10-21(28)23(30)22(29)11-18/h2-11,13-14H,12H2,1H3/t14-,26?/m0/s1
InChIKeyXBKIUHSLVCYLOY-BAHZEXJQSA-N
XLogP8.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.79
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(1S)-1-[4-[2-(3,4,5-trichlorophenyl)-2-(trifluoromethyl)-3H-furan-4-yl]phenyl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[(1S)-1-[4-[2-(3,4,5-trichlorophenyl)-2-(trifluoromethyl)-3H-furan-4-yl]phenyl]ethyl]isoindole-1,3-dione (CID 86730021) is 2-[(1S)-1-[4-[2-(3,4,5-trichlorophenyl)-2-(trifluoromethyl)-3H-furan-4-yl]phenyl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(1S)-1-[4-[2-(3,4,5-trichlorophenyl)-2-(trifluoromethyl)-3H-furan-4-yl]phenyl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(1S)-1-[4-[2-(3,4,5-trichlorophenyl)-2-(trifluoromethyl)-3H-furan-4-yl]phenyl]ethyl]isoindole-1,3-dione is C[C@@H](c1ccc(C2=COC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(1S)-1-[4-[2-(3,4,5-trichlorophenyl)-2-(trifluoromethyl)-3H-furan-4-yl]phenyl]ethyl]isoindole-1,3-dione?
The InChIKey is XBKIUHSLVCYLOY-BAHZEXJQSA-N. The full InChI is InChI=1S/C27H17Cl3F3NO3/c1-14(34-24(35)19-4-2-3-5-20(19)25(34)36)15-6-8-16(9-7-15)17-12-26(37-13-17,27(31,32)33)18-10-21(28)23(30)22(29)11-18/h2-11,13-14H,12H2,1H3/t14-,26?/m0/s1.
What are the key properties of 2-[(1S)-1-[4-[2-(3,4,5-trichlorophenyl)-2-(trifluoromethyl)-3H-furan-4-yl]phenyl]ethyl]isoindole-1,3-dione?
2-[(1S)-1-[4-[2-(3,4,5-trichlorophenyl)-2-(trifluoromethyl)-3H-furan-4-yl]phenyl]ethyl]isoindole-1,3-dione has a molecular weight of 566.79 g/mol, XLogP of 8.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[4-[2-(3,4,5-trichlorophenyl)-2-(trifluoromethyl)-3H-furan-4-yl]phenyl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 86730021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).