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

C17H14N2O3 — CID 30029122

IUPAC2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzaldehyde
SMILESCc1cccc(-c2noc(COc3ccccc3C=O)n2)c1
InChIInChI=1S/C17H14N2O3/c1-12-5-4-7-13(9-12)17-18-16(22-19-17)11-21-15-8-3-2-6-14(15)10-20/h2-10H,11H2,1H3
InChIKeyDTYPNQXDXPYACZ-UHFFFAOYSA-N
MW294.31 g/mol
LogP3.44
Rot. Bonds5

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

2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzaldehyde (PubChem CID 30029122) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzaldehyde.

Molecular Properties

Compound Name2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzaldehyde
PubChem CID30029122
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Name2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzaldehyde
SMILESCc1cccc(-c2noc(COc3ccccc3C=O)n2)c1
InChIInChI=1S/C17H14N2O3/c1-12-5-4-7-13(9-12)17-18-16(22-19-17)11-21-15-8-3-2-6-14(15)10-20/h2-10H,11H2,1H3
InChIKeyDTYPNQXDXPYACZ-UHFFFAOYSA-N
XLogP3.44
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 53.44
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

5-[(2-chlorophenoxy)methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 973552
3-(3-methylphenyl)-5-[(2-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 19657964
5-methoxy-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]benzaldehyde
CID 24670741
5-[(3,4-dimethylphenoxy)methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 807858
5-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 2941435
5-[(4-ethylphenoxy)methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 8895405
3-(3-methylphenyl)-5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-oxadiazole
CID 123909858
2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline
CID 30029327
3-(3-methylphenyl)-5-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-1,2,4-oxadiazole
CID 60586193
[2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]phenyl] acetate
CID 8894978
5-(naphthalen-1-yloxymethyl)-3-phenyl-1,2,4-oxadiazole
CID 873913
3-(3-bromophenyl)-5-[(2,3-dimethylphenoxy)methyl]-1,2,4-oxadiazole
CID 8895288

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzaldehyde?
The IUPAC name of 2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzaldehyde (CID 30029122) is 2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzaldehyde.
What is the SMILES notation for 2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzaldehyde?
The canonical SMILES for 2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzaldehyde is Cc1cccc(-c2noc(COc3ccccc3C=O)n2)c1.
What is the InChIKey of 2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzaldehyde?
The InChIKey is DTYPNQXDXPYACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3/c1-12-5-4-7-13(9-12)17-18-16(22-19-17)11-21-15-8-3-2-6-14(15)10-20/h2-10H,11H2,1H3.
What are the key properties of 2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzaldehyde?
2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzaldehyde has a molecular weight of 294.31 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzaldehyde is sourced from PubChem (CID 30029122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).