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

C23H17F3N2O3 — CID 25234831

IUPAC2-[2-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCc1cnccc1C(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H17F3N2O3/c24-23(25,26)16-7-5-14(6-8-16)20(29)17-9-11-27-13-15(17)10-12-28-21(30)18-3-1-2-4-19(18)22(28)31/h1-9,11,13,20,29H,10,12H2
InChIKeyICRHWDAEBGGASZ-UHFFFAOYSA-N
MW426.39 g/mol
LogP4.02
Rot. Bonds5

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

2-[2-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]ethyl]isoindole-1,3-dione (PubChem CID 25234831) has the molecular formula C23H17F3N2O3 and a molecular weight of 426.39 g/mol. Its IUPAC name is 2-[2-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]ethyl]isoindole-1,3-dione
PubChem CID25234831
Molecular FormulaC23H17F3N2O3
Molecular Weight426.39 g/mol
Exact Mass426.12
IUPAC Name2-[2-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCc1cnccc1C(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H17F3N2O3/c24-23(25,26)16-7-5-14(6-8-16)20(29)17-9-11-27-13-15(17)10-12-28-21(30)18-3-1-2-4-19(18)22(28)31/h1-9,11,13,20,29H,10,12H2
InChIKeyICRHWDAEBGGASZ-UHFFFAOYSA-N
XLogP4.02
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.39
LogP ≤ 54.02
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-[2-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]ethyl]isoindole-1,3-dione (CID 25234831) is 2-[2-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCc1cnccc1C(O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[2-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]ethyl]isoindole-1,3-dione?
The InChIKey is ICRHWDAEBGGASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O3/c24-23(25,26)16-7-5-14(6-8-16)20(29)17-9-11-27-13-15(17)10-12-28-21(30)18-3-1-2-4-19(18)22(28)31/h1-9,11,13,20,29H,10,12H2.
What are the key properties of 2-[2-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]ethyl]isoindole-1,3-dione?
2-[2-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]ethyl]isoindole-1,3-dione has a molecular weight of 426.39 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 25234831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).