2-[(E)-2-[3-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]ethenyl]isoindole-1,3-dione

C23H15F3N2O3 — CID 25234904

IUPAC2-[(E)-2-[3-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]ethenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1/C=C/c1ccncc1C(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H15F3N2O3/c24-23(25,26)16-7-5-15(6-8-16)20(29)19-13-27-11-9-14(19)10-12-28-21(30)17-3-1-2-4-18(17)22(28)31/h1-13,20,29H/b12-10+
InChIKeyKGYAZRMQIVZZJN-ZRDIBKRKSA-N
MW424.38 g/mol
LogP4.45
Rot. Bonds4

About 2-[(E)-2-[3-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]ethenyl]isoindole-1,3-dione

2-[(E)-2-[3-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]ethenyl]isoindole-1,3-dione (PubChem CID 25234904) has the molecular formula C23H15F3N2O3 and a molecular weight of 424.38 g/mol. Its IUPAC name is 2-[(E)-2-[3-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]ethenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(E)-2-[3-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]ethenyl]isoindole-1,3-dione
PubChem CID25234904
Molecular FormulaC23H15F3N2O3
Molecular Weight424.38 g/mol
Exact Mass424.10
IUPAC Name2-[(E)-2-[3-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]ethenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1/C=C/c1ccncc1C(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H15F3N2O3/c24-23(25,26)16-7-5-15(6-8-16)20(29)19-13-27-11-9-14(19)10-12-28-21(30)17-3-1-2-4-18(17)22(28)31/h1-13,20,29H/b12-10+
InChIKeyKGYAZRMQIVZZJN-ZRDIBKRKSA-N
XLogP4.45
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(E)-2-[3-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]ethenyl]isoindole-1,3-dione?
The IUPAC name of 2-[(E)-2-[3-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]ethenyl]isoindole-1,3-dione (CID 25234904) is 2-[(E)-2-[3-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]ethenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(E)-2-[3-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]ethenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(E)-2-[3-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]ethenyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1/C=C/c1ccncc1C(O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[(E)-2-[3-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]ethenyl]isoindole-1,3-dione?
The InChIKey is KGYAZRMQIVZZJN-ZRDIBKRKSA-N. The full InChI is InChI=1S/C23H15F3N2O3/c24-23(25,26)16-7-5-15(6-8-16)20(29)19-13-27-11-9-14(19)10-12-28-21(30)17-3-1-2-4-18(17)22(28)31/h1-13,20,29H/b12-10+.
What are the key properties of 2-[(E)-2-[3-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]ethenyl]isoindole-1,3-dione?
2-[(E)-2-[3-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]ethenyl]isoindole-1,3-dione has a molecular weight of 424.38 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[3-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]ethenyl]isoindole-1,3-dione is sourced from PubChem (CID 25234904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).