2-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]isoindole-1,3-dione

C24H18F4N2O4 — CID 118008622

IUPAC2-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]isoindole-1,3-dione
SMILESCOCCOc1nc(C(F)(F)F)ccc1-c1cc(F)cc(CN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C24H18F4N2O4/c1-33-8-9-34-21-17(6-7-20(29-21)24(26,27)28)15-10-14(11-16(25)12-15)13-30-22(31)18-4-2-3-5-19(18)23(30)32/h2-7,10-12H,8-9,13H2,1H3
InChIKeyXHKGHNXYECYEEH-UHFFFAOYSA-N
MW474.41 g/mol
LogP4.73
Rot. Bonds7

About 2-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]isoindole-1,3-dione

2-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]isoindole-1,3-dione (PubChem CID 118008622) has the molecular formula C24H18F4N2O4 and a molecular weight of 474.41 g/mol. Its IUPAC name is 2-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]isoindole-1,3-dione
PubChem CID118008622
Molecular FormulaC24H18F4N2O4
Molecular Weight474.41 g/mol
Exact Mass474.12
IUPAC Name2-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]isoindole-1,3-dione
SMILESCOCCOc1nc(C(F)(F)F)ccc1-c1cc(F)cc(CN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C24H18F4N2O4/c1-33-8-9-34-21-17(6-7-20(29-21)24(26,27)28)15-10-14(11-16(25)12-15)13-30-22(31)18-4-2-3-5-19(18)23(30)32/h2-7,10-12H,8-9,13H2,1H3
InChIKeyXHKGHNXYECYEEH-UHFFFAOYSA-N
XLogP4.73
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.41
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]isoindole-1,3-dione (CID 118008622) is 2-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]isoindole-1,3-dione is COCCOc1nc(C(F)(F)F)ccc1-c1cc(F)cc(CN2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 2-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]isoindole-1,3-dione?
The InChIKey is XHKGHNXYECYEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F4N2O4/c1-33-8-9-34-21-17(6-7-20(29-21)24(26,27)28)15-10-14(11-16(25)12-15)13-30-22(31)18-4-2-3-5-19(18)23(30)32/h2-7,10-12H,8-9,13H2,1H3.
What are the key properties of 2-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]isoindole-1,3-dione?
2-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]isoindole-1,3-dione has a molecular weight of 474.41 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 118008622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).