1-[4-[[2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butan-1-ol

C23H22F3NO3 — CID 175956053

IUPAC1-[4-[[2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butan-1-ol
SMILESCCCC(O)c1ccc(OCc2coc(C=Cc3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C23H22F3NO3/c1-2-3-21(28)17-7-11-20(12-8-17)29-14-19-15-30-22(27-19)13-6-16-4-9-18(10-5-16)23(24,25)26/h4-13,15,21,28H,2-3,14H2,1H3
InChIKeyPJESUUIFRRHTAM-UHFFFAOYSA-N
MW417.43 g/mol
LogP6.28
Rot. Bonds8

About 1-[4-[[2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butan-1-ol

1-[4-[[2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butan-1-ol (PubChem CID 175956053) has the molecular formula C23H22F3NO3 and a molecular weight of 417.43 g/mol. Its IUPAC name is 1-[4-[[2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butan-1-ol.

Molecular Properties

Compound Name1-[4-[[2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butan-1-ol
PubChem CID175956053
Molecular FormulaC23H22F3NO3
Molecular Weight417.43 g/mol
Exact Mass417.16
IUPAC Name1-[4-[[2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butan-1-ol
SMILESCCCC(O)c1ccc(OCc2coc(C=Cc3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C23H22F3NO3/c1-2-3-21(28)17-7-11-20(12-8-17)29-14-19-15-30-22(27-19)13-6-16-4-9-18(10-5-16)23(24,25)26/h4-13,15,21,28H,2-3,14H2,1H3
InChIKeyPJESUUIFRRHTAM-UHFFFAOYSA-N
XLogP6.28
TPSA55.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.43
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butan-1-ol?
The IUPAC name of 1-[4-[[2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butan-1-ol (CID 175956053) is 1-[4-[[2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butan-1-ol.
What is the SMILES notation for 1-[4-[[2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butan-1-ol?
The canonical SMILES for 1-[4-[[2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butan-1-ol is CCCC(O)c1ccc(OCc2coc(C=Cc3ccc(C(F)(F)F)cc3)n2)cc1.
What is the InChIKey of 1-[4-[[2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butan-1-ol?
The InChIKey is PJESUUIFRRHTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO3/c1-2-3-21(28)17-7-11-20(12-8-17)29-14-19-15-30-22(27-19)13-6-16-4-9-18(10-5-16)23(24,25)26/h4-13,15,21,28H,2-3,14H2,1H3.
What are the key properties of 1-[4-[[2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butan-1-ol?
1-[4-[[2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butan-1-ol has a molecular weight of 417.43 g/mol, XLogP of 6.28, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butan-1-ol is sourced from PubChem (CID 175956053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).