4-[[3-[3-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]benzaldehyde

C17H12F2N2O4 — CID 97058054

IUPAC4-[[3-[3-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]benzaldehyde
SMILESO=Cc1ccc(OCc2nc(-c3cccc(OC(F)F)c3)no2)cc1
InChIInChI=1S/C17H12F2N2O4/c18-17(19)24-14-3-1-2-12(8-14)16-20-15(25-21-16)10-23-13-6-4-11(9-22)5-7-13/h1-9,17H,10H2
InChIKeySBMZYBHOFKUPND-UHFFFAOYSA-N
MW346.29 g/mol
LogP3.73
Rot. Bonds7

About 4-[[3-[3-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]benzaldehyde

4-[[3-[3-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]benzaldehyde (PubChem CID 97058054) has the molecular formula C17H12F2N2O4 and a molecular weight of 346.29 g/mol. Its IUPAC name is 4-[[3-[3-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]benzaldehyde.

Molecular Properties

Compound Name4-[[3-[3-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]benzaldehyde
PubChem CID97058054
Molecular FormulaC17H12F2N2O4
Molecular Weight346.29 g/mol
Exact Mass346.08
IUPAC Name4-[[3-[3-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]benzaldehyde
SMILESO=Cc1ccc(OCc2nc(-c3cccc(OC(F)F)c3)no2)cc1
InChIInChI=1S/C17H12F2N2O4/c18-17(19)24-14-3-1-2-12(8-14)16-20-15(25-21-16)10-23-13-6-4-11(9-22)5-7-13/h1-9,17H,10H2
InChIKeySBMZYBHOFKUPND-UHFFFAOYSA-N
XLogP3.73
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzaldehyde
CID 30029174
3-[3-[3-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid
CID 97057682
4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methoxy]benzaldehyde
CID 32758594
3-(3-methoxyphenyl)-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-oxadiazole
CID 6461904
N-[4-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]acetamide
CID 17427274
2,2-dimethyl-5-[[3-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylidene]-1,3-dioxane-4,6-dione
CID 168599645
1-[3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]ethanone
CID 112787991
4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methoxy]benzaldehyde
CID 30029227
3-(3-bromophenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 2992554
5-[(4-ethylphenoxy)methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 8895405
3-[[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]benzaldehyde
CID 97058040
[3-(3-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 43839720

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[3-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]benzaldehyde?
The IUPAC name of 4-[[3-[3-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]benzaldehyde (CID 97058054) is 4-[[3-[3-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]benzaldehyde.
What is the SMILES notation for 4-[[3-[3-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]benzaldehyde?
The canonical SMILES for 4-[[3-[3-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]benzaldehyde is O=Cc1ccc(OCc2nc(-c3cccc(OC(F)F)c3)no2)cc1.
What is the InChIKey of 4-[[3-[3-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]benzaldehyde?
The InChIKey is SBMZYBHOFKUPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N2O4/c18-17(19)24-14-3-1-2-12(8-14)16-20-15(25-21-16)10-23-13-6-4-11(9-22)5-7-13/h1-9,17H,10H2.
What are the key properties of 4-[[3-[3-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]benzaldehyde?
4-[[3-[3-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]benzaldehyde has a molecular weight of 346.29 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[3-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]benzaldehyde is sourced from PubChem (CID 97058054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).