3-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol

C17H16N2O2 — CID 63846805

IUPAC3-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol
SMILESCc1ccc(Cc2noc(-c3cccc(O)c3)n2)cc1C
InChIInChI=1S/C17H16N2O2/c1-11-6-7-13(8-12(11)2)9-16-18-17(21-19-16)14-4-3-5-15(20)10-14/h3-8,10,20H,9H2,1-2H3
InChIKeyFZBUANLLZKAJBW-UHFFFAOYSA-N
MW280.33 g/mol
LogP3.65
Rot. Bonds3

About 3-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol

3-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol (PubChem CID 63846805) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 3-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol.

Molecular Properties

Compound Name3-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol
PubChem CID63846805
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name3-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol
SMILESCc1ccc(Cc2noc(-c3cccc(O)c3)n2)cc1C
InChIInChI=1S/C17H16N2O2/c1-11-6-7-13(8-12(11)2)9-16-18-17(21-19-16)14-4-3-5-15(20)10-14/h3-8,10,20H,9H2,1-2H3
InChIKeyFZBUANLLZKAJBW-UHFFFAOYSA-N
XLogP3.65
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-5-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol
CID 63844920
3-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]phenol
CID 63846104
4-[[5-[3-(aminomethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]phenol
CID 60894442
2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol
CID 136751064
3-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 63844927
3-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol
CID 63852117
5-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136770692
3-[(4-methoxyphenyl)methyl]-5-(3-methylphenyl)-1,2,4-oxadiazole
CID 4691489
3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 63844357
2-methyl-5-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 63845758
2-methyl-5-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol
CID 63846134
3-[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 63845762

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol?
The IUPAC name of 3-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol (CID 63846805) is 3-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol.
What is the SMILES notation for 3-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol?
The canonical SMILES for 3-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol is Cc1ccc(Cc2noc(-c3cccc(O)c3)n2)cc1C.
What is the InChIKey of 3-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol?
The InChIKey is FZBUANLLZKAJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-11-6-7-13(8-12(11)2)9-16-18-17(21-19-16)14-4-3-5-15(20)10-14/h3-8,10,20H,9H2,1-2H3.
What are the key properties of 3-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol?
3-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol has a molecular weight of 280.33 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol is sourced from PubChem (CID 63846805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).