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

C16H13BrN2O2 — CID 136905965

IUPAC4-bromo-2-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol
SMILESCc1cccc(Cc2noc(-c3cc(Br)ccc3O)n2)c1
InChIInChI=1S/C16H13BrN2O2/c1-10-3-2-4-11(7-10)8-15-18-16(21-19-15)13-9-12(17)5-6-14(13)20/h2-7,9,20H,8H2,1H3
InChIKeySABJSHURPONVGT-UHFFFAOYSA-N
MW345.20 g/mol
LogP4.10
Rot. Bonds3

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

4-bromo-2-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol (PubChem CID 136905965) has the molecular formula C16H13BrN2O2 and a molecular weight of 345.20 g/mol. Its IUPAC name is 4-bromo-2-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol.

Molecular Properties

Compound Name4-bromo-2-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol
PubChem CID136905965
Molecular FormulaC16H13BrN2O2
Molecular Weight345.20 g/mol
Exact Mass344.02
IUPAC Name4-bromo-2-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol
SMILESCc1cccc(Cc2noc(-c3cc(Br)ccc3O)n2)c1
InChIInChI=1S/C16H13BrN2O2/c1-10-3-2-4-11(7-10)8-15-18-16(21-19-15)13-9-12(17)5-6-14(13)20/h2-7,9,20H,8H2,1H3
InChIKeySABJSHURPONVGT-UHFFFAOYSA-N
XLogP4.10
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 54.10
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
4-bromo-2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136701102
2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-fluorophenol
CID 137011336
2-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-bromoaniline
CID 62073830
3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-5-methylthiophen-2-amine
CID 63617374
4-bromo-2-[3-(6-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136701048
4-bromo-2-[3-(5-methylpyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136701140
2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-fluorophenol
CID 136789880
2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol
CID 136751064
4-bromo-2-[3-(3-fluoro-5-methylphenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136885782
4-[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136904425
2-amino-6-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol
CID 136712675

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol?
The IUPAC name of 4-bromo-2-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol (CID 136905965) is 4-bromo-2-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol.
What is the SMILES notation for 4-bromo-2-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol?
The canonical SMILES for 4-bromo-2-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol is Cc1cccc(Cc2noc(-c3cc(Br)ccc3O)n2)c1.
What is the InChIKey of 4-bromo-2-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol?
The InChIKey is SABJSHURPONVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O2/c1-10-3-2-4-11(7-10)8-15-18-16(21-19-15)13-9-12(17)5-6-14(13)20/h2-7,9,20H,8H2,1H3.
What are the key properties of 4-bromo-2-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol?
4-bromo-2-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol has a molecular weight of 345.20 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol is sourced from PubChem (CID 136905965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).