3-methyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]benzaldehyde

C19H14F3NO3 — CID 54273330

IUPAC3-methyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]benzaldehyde
SMILESCc1cc(C=O)cc(OCc2coc(-c3ccc(C(F)(F)F)cc3)n2)c1
InChIInChI=1S/C19H14F3NO3/c1-12-6-13(9-24)8-17(7-12)25-10-16-11-26-18(23-16)14-2-4-15(5-3-14)19(20,21)22/h2-9,11H,10H2,1H3
InChIKeyRLRXHMAHPUXFMP-UHFFFAOYSA-N
MW361.32 g/mol
LogP5.06
Rot. Bonds5

About 3-methyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]benzaldehyde

3-methyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]benzaldehyde (PubChem CID 54273330) has the molecular formula C19H14F3NO3 and a molecular weight of 361.32 g/mol. Its IUPAC name is 3-methyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]benzaldehyde.

Molecular Properties

Compound Name3-methyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]benzaldehyde
PubChem CID54273330
Molecular FormulaC19H14F3NO3
Molecular Weight361.32 g/mol
Exact Mass361.09
IUPAC Name3-methyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]benzaldehyde
SMILESCc1cc(C=O)cc(OCc2coc(-c3ccc(C(F)(F)F)cc3)n2)c1
InChIInChI=1S/C19H14F3NO3/c1-12-6-13(9-24)8-17(7-12)25-10-16-11-26-18(23-16)14-2-4-15(5-3-14)19(20,21)22/h2-9,11H,10H2,1H3
InChIKeyRLRXHMAHPUXFMP-UHFFFAOYSA-N
XLogP5.06
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.32
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[3-methyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]but-2-enyl]hydroxylamine
CID 54572039
ethyl (Z)-2-methyl-3-[3-methyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]but-2-enoate
CID 67744248
(NE)-N-[[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methylidene]hydroxylamine
CID 11792971
3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]benzaldehyde
CID 10637727
4-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]benzaldehyde
CID 32563257
(E)-3-[3-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]but-2-en-1-ol
CID 10620366
[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl methanesulfonate
CID 22064284
3-[(4-tert-butylphenyl)methoxy]-5-methylbenzaldehyde
CID 122476290
2-(4-methylphenyl)-4-[(4-methylsulfonylphenoxy)methyl]-1,3-oxazole
CID 47023809
[4-[[2-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl] sulfite
CID 69110834
[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl 4-(trifluoromethyl)benzoate
CID 32644596
4-(triazol-1-ylmethyl)-2-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]-1,3-oxazole
CID 11179409

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]benzaldehyde?
The IUPAC name of 3-methyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]benzaldehyde (CID 54273330) is 3-methyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]benzaldehyde.
What is the SMILES notation for 3-methyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]benzaldehyde?
The canonical SMILES for 3-methyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]benzaldehyde is Cc1cc(C=O)cc(OCc2coc(-c3ccc(C(F)(F)F)cc3)n2)c1.
What is the InChIKey of 3-methyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]benzaldehyde?
The InChIKey is RLRXHMAHPUXFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3NO3/c1-12-6-13(9-24)8-17(7-12)25-10-16-11-26-18(23-16)14-2-4-15(5-3-14)19(20,21)22/h2-9,11H,10H2,1H3.
What are the key properties of 3-methyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]benzaldehyde?
3-methyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]benzaldehyde has a molecular weight of 361.32 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]benzaldehyde is sourced from PubChem (CID 54273330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).