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

C20H16F3NO4 — CID 141069615

IUPAC3-methoxy-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]benzaldehyde
SMILESCOc1cc(C=O)ccc1OCc1nc(-c2ccc(C(F)(F)F)cc2)oc1C
InChIInChI=1S/C20H16F3NO4/c1-12-16(11-27-17-8-3-13(10-25)9-18(17)26-2)24-19(28-12)14-4-6-15(7-5-14)20(21,22)23/h3-10H,11H2,1-2H3
InChIKeyPXIAJHWDBAXKED-UHFFFAOYSA-N
MW391.35 g/mol
LogP5.07
Rot. Bonds6

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

3-methoxy-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]benzaldehyde (PubChem CID 141069615) has the molecular formula C20H16F3NO4 and a molecular weight of 391.35 g/mol. Its IUPAC name is 3-methoxy-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]benzaldehyde.

Molecular Properties

Compound Name3-methoxy-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]benzaldehyde
PubChem CID141069615
Molecular FormulaC20H16F3NO4
Molecular Weight391.35 g/mol
Exact Mass391.10
IUPAC Name3-methoxy-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]benzaldehyde
SMILESCOc1cc(C=O)ccc1OCc1nc(-c2ccc(C(F)(F)F)cc2)oc1C
InChIInChI=1S/C20H16F3NO4/c1-12-16(11-27-17-8-3-13(10-25)9-18(17)26-2)24-19(28-12)14-4-6-15(7-5-14)20(21,22)23/h3-10H,11H2,1-2H3
InChIKeyPXIAJHWDBAXKED-UHFFFAOYSA-N
XLogP5.07
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.35
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]-1-benzofuran-5-carbaldehyde
CID 10667776
3-methoxy-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]benzaldehyde
CID 38833285
4-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-3-methoxybenzaldehyde
CID 143085806
1-[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]ethanone
CID 51333609
(E)-3-[3-methoxy-5-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]but-2-en-1-ol
CID 10526778
1-[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]ethanone
CID 10595616
3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]benzaldehyde
CID 10687688
N-[(E)-3-[2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]but-2-enyl]hydroxylamine
CID 10645675
1-[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]propan-1-one
CID 10572402
1-[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]propan-2-one
CID 67695187
2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carbaldehyde
CID 145125429
2-methyl-2-[5-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]indol-1-yl]propanoic acid
CID 11442504

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]benzaldehyde?
The IUPAC name of 3-methoxy-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]benzaldehyde (CID 141069615) is 3-methoxy-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]benzaldehyde.
What is the SMILES notation for 3-methoxy-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]benzaldehyde?
The canonical SMILES for 3-methoxy-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]benzaldehyde is COc1cc(C=O)ccc1OCc1nc(-c2ccc(C(F)(F)F)cc2)oc1C.
What is the InChIKey of 3-methoxy-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]benzaldehyde?
The InChIKey is PXIAJHWDBAXKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO4/c1-12-16(11-27-17-8-3-13(10-25)9-18(17)26-2)24-19(28-12)14-4-6-15(7-5-14)20(21,22)23/h3-10H,11H2,1-2H3.
What are the key properties of 3-methoxy-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]benzaldehyde?
3-methoxy-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]benzaldehyde has a molecular weight of 391.35 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]benzaldehyde is sourced from PubChem (CID 141069615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).