4-[2-[4-(3-pyrimidin-5-ylpropoxy)phenyl]ethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole

C27H24F3N3O2 — CID 139970300

IUPAC4-[2-[4-(3-pyrimidin-5-ylpropoxy)phenyl]ethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole
SMILESFC(F)(F)c1ccc(/C=C/c2nc(CCc3ccc(OCCCc4cncnc4)cc3)co2)cc1
InChIInChI=1S/C27H24F3N3O2/c28-27(29,30)23-9-3-20(4-10-23)8-14-26-33-24(18-35-26)11-5-21-6-12-25(13-7-21)34-15-1-2-22-16-31-19-32-17-22/h3-4,6-10,12-14,16-19H,1-2,5,11,15H2/b14-8+
InChIKeyTUBJWQUVTFLABT-RIYZIHGNSA-N
MW479.50 g/mol
LogP6.45
Rot. Bonds10

About 4-[2-[4-(3-pyrimidin-5-ylpropoxy)phenyl]ethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole

4-[2-[4-(3-pyrimidin-5-ylpropoxy)phenyl]ethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole (PubChem CID 139970300) has the molecular formula C27H24F3N3O2 and a molecular weight of 479.50 g/mol. Its IUPAC name is 4-[2-[4-(3-pyrimidin-5-ylpropoxy)phenyl]ethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole.

Molecular Properties

Compound Name4-[2-[4-(3-pyrimidin-5-ylpropoxy)phenyl]ethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole
PubChem CID139970300
Molecular FormulaC27H24F3N3O2
Molecular Weight479.50 g/mol
Exact Mass479.18
IUPAC Name4-[2-[4-(3-pyrimidin-5-ylpropoxy)phenyl]ethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole
SMILESFC(F)(F)c1ccc(/C=C/c2nc(CCc3ccc(OCCCc4cncnc4)cc3)co2)cc1
InChIInChI=1S/C27H24F3N3O2/c28-27(29,30)23-9-3-20(4-10-23)8-14-26-33-24(18-35-26)11-5-21-6-12-25(13-7-21)34-15-1-2-22-16-31-19-32-17-22/h3-4,6-10,12-14,16-19H,1-2,5,11,15H2/b14-8+
InChIKeyTUBJWQUVTFLABT-RIYZIHGNSA-N
XLogP6.45
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.50
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(3-pyrimidin-5-ylpropoxy)phenyl]ethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole?
The IUPAC name of 4-[2-[4-(3-pyrimidin-5-ylpropoxy)phenyl]ethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole (CID 139970300) is 4-[2-[4-(3-pyrimidin-5-ylpropoxy)phenyl]ethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole.
What is the SMILES notation for 4-[2-[4-(3-pyrimidin-5-ylpropoxy)phenyl]ethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole?
The canonical SMILES for 4-[2-[4-(3-pyrimidin-5-ylpropoxy)phenyl]ethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole is FC(F)(F)c1ccc(/C=C/c2nc(CCc3ccc(OCCCc4cncnc4)cc3)co2)cc1.
What is the InChIKey of 4-[2-[4-(3-pyrimidin-5-ylpropoxy)phenyl]ethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole?
The InChIKey is TUBJWQUVTFLABT-RIYZIHGNSA-N. The full InChI is InChI=1S/C27H24F3N3O2/c28-27(29,30)23-9-3-20(4-10-23)8-14-26-33-24(18-35-26)11-5-21-6-12-25(13-7-21)34-15-1-2-22-16-31-19-32-17-22/h3-4,6-10,12-14,16-19H,1-2,5,11,15H2/b14-8+.
What are the key properties of 4-[2-[4-(3-pyrimidin-5-ylpropoxy)phenyl]ethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole?
4-[2-[4-(3-pyrimidin-5-ylpropoxy)phenyl]ethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole has a molecular weight of 479.50 g/mol, XLogP of 6.45, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(3-pyrimidin-5-ylpropoxy)phenyl]ethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole is sourced from PubChem (CID 139970300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).