3-[5-(2-methyl-3-phenylphenyl)-1,2,4-oxadiazol-3-yl]benzaldehyde

C22H16N2O2 — CID 168864527

IUPAC3-[5-(2-methyl-3-phenylphenyl)-1,2,4-oxadiazol-3-yl]benzaldehyde
SMILESCc1c(-c2ccccc2)cccc1-c1nc(-c2cccc(C=O)c2)no1
InChIInChI=1S/C22H16N2O2/c1-15-19(17-8-3-2-4-9-17)11-6-12-20(15)22-23-21(24-26-22)18-10-5-7-16(13-18)14-25/h2-14H,1H3
InChIKeyPKYFJTWFHNKYKS-UHFFFAOYSA-N
MW340.38 g/mol
LogP5.19
Rot. Bonds4

About 3-[5-(2-methyl-3-phenylphenyl)-1,2,4-oxadiazol-3-yl]benzaldehyde

3-[5-(2-methyl-3-phenylphenyl)-1,2,4-oxadiazol-3-yl]benzaldehyde (PubChem CID 168864527) has the molecular formula C22H16N2O2 and a molecular weight of 340.38 g/mol. Its IUPAC name is 3-[5-(2-methyl-3-phenylphenyl)-1,2,4-oxadiazol-3-yl]benzaldehyde.

Molecular Properties

Compound Name3-[5-(2-methyl-3-phenylphenyl)-1,2,4-oxadiazol-3-yl]benzaldehyde
PubChem CID168864527
Molecular FormulaC22H16N2O2
Molecular Weight340.38 g/mol
Exact Mass340.12
IUPAC Name3-[5-(2-methyl-3-phenylphenyl)-1,2,4-oxadiazol-3-yl]benzaldehyde
SMILESCc1c(-c2ccccc2)cccc1-c1nc(-c2cccc(C=O)c2)no1
InChIInChI=1S/C22H16N2O2/c1-15-19(17-8-3-2-4-9-17)11-6-12-20(15)22-23-21(24-26-22)18-10-5-7-16(13-18)14-25/h2-14H,1H3
InChIKeyPKYFJTWFHNKYKS-UHFFFAOYSA-N
XLogP5.19
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.38
LogP ≤ 55.19
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

3-(5-methyl-1,2,4-oxadiazol-3-yl)benzaldehyde
CID 7060547
3-(5-methyl-1,2,4-oxadiazol-3-yl)benzaldehyde;[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanol
CID 158020415
N-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]formamide
CID 168653735
3-(3-methylphenyl)-5-phenyl-1,2,4-oxadiazole
CID 2239223
3-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid;3-(5-phenyl-1,2,4-oxadiazol-3-yl)benzoic acid
CID 159299001
3-[5-(1-hydroxypropyl)-1,2,4-oxadiazol-3-yl]benzaldehyde
CID 123374561
5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]furan-2-carbaldehyde
CID 169332653
5-(2-methoxyphenyl)-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 2243275
2-[3-(3-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136809760
5-[2-(furan-2-yl)phenyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 168526202
3-(1-benzofuran-5-yl)-5-(2-methylphenyl)-1,2,4-oxadiazole
CID 59556605
5-(5-bromo-4-methyl-3-pyridinyl)-3-(3-phenoxyphenyl)-1,2,4-oxadiazole
CID 138008063

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-methyl-3-phenylphenyl)-1,2,4-oxadiazol-3-yl]benzaldehyde?
The IUPAC name of 3-[5-(2-methyl-3-phenylphenyl)-1,2,4-oxadiazol-3-yl]benzaldehyde (CID 168864527) is 3-[5-(2-methyl-3-phenylphenyl)-1,2,4-oxadiazol-3-yl]benzaldehyde.
What is the SMILES notation for 3-[5-(2-methyl-3-phenylphenyl)-1,2,4-oxadiazol-3-yl]benzaldehyde?
The canonical SMILES for 3-[5-(2-methyl-3-phenylphenyl)-1,2,4-oxadiazol-3-yl]benzaldehyde is Cc1c(-c2ccccc2)cccc1-c1nc(-c2cccc(C=O)c2)no1.
What is the InChIKey of 3-[5-(2-methyl-3-phenylphenyl)-1,2,4-oxadiazol-3-yl]benzaldehyde?
The InChIKey is PKYFJTWFHNKYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O2/c1-15-19(17-8-3-2-4-9-17)11-6-12-20(15)22-23-21(24-26-22)18-10-5-7-16(13-18)14-25/h2-14H,1H3.
What are the key properties of 3-[5-(2-methyl-3-phenylphenyl)-1,2,4-oxadiazol-3-yl]benzaldehyde?
3-[5-(2-methyl-3-phenylphenyl)-1,2,4-oxadiazol-3-yl]benzaldehyde has a molecular weight of 340.38 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-methyl-3-phenylphenyl)-1,2,4-oxadiazol-3-yl]benzaldehyde is sourced from PubChem (CID 168864527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).