2-[(E)-2-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]ethenyl]isoindole-1,3-dione

C22H14F3N3O3 — CID 68898754

IUPAC2-[(E)-2-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]ethenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1/C=C/c1cncnc1C(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H14F3N3O3/c23-22(24,25)15-7-5-13(6-8-15)19(29)18-14(11-26-12-27-18)9-10-28-20(30)16-3-1-2-4-17(16)21(28)31/h1-12,19,29H/b10-9+
InChIKeyXYPRIXJTFXALOD-MDZDMXLPSA-N
MW425.37 g/mol
LogP3.84
Rot. Bonds4

About 2-[(E)-2-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]ethenyl]isoindole-1,3-dione

2-[(E)-2-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]ethenyl]isoindole-1,3-dione (PubChem CID 68898754) has the molecular formula C22H14F3N3O3 and a molecular weight of 425.37 g/mol. Its IUPAC name is 2-[(E)-2-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]ethenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(E)-2-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]ethenyl]isoindole-1,3-dione
PubChem CID68898754
Molecular FormulaC22H14F3N3O3
Molecular Weight425.37 g/mol
Exact Mass425.10
IUPAC Name2-[(E)-2-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]ethenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1/C=C/c1cncnc1C(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H14F3N3O3/c23-22(24,25)15-7-5-13(6-8-15)19(29)18-14(11-26-12-27-18)9-10-28-20(30)16-3-1-2-4-17(16)21(28)31/h1-12,19,29H/b10-9+
InChIKeyXYPRIXJTFXALOD-MDZDMXLPSA-N
XLogP3.84
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.37
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]ethenyl]isoindole-1,3-dione?
The IUPAC name of 2-[(E)-2-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]ethenyl]isoindole-1,3-dione (CID 68898754) is 2-[(E)-2-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]ethenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(E)-2-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]ethenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(E)-2-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]ethenyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1/C=C/c1cncnc1C(O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[(E)-2-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]ethenyl]isoindole-1,3-dione?
The InChIKey is XYPRIXJTFXALOD-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H14F3N3O3/c23-22(24,25)15-7-5-13(6-8-15)19(29)18-14(11-26-12-27-18)9-10-28-20(30)16-3-1-2-4-17(16)21(28)31/h1-12,19,29H/b10-9+.
What are the key properties of 2-[(E)-2-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]ethenyl]isoindole-1,3-dione?
2-[(E)-2-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]ethenyl]isoindole-1,3-dione has a molecular weight of 425.37 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]ethenyl]isoindole-1,3-dione is sourced from PubChem (CID 68898754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).