3-[4-[(2,6-dimethylphenoxy)methyl]phenyl]-1,2-oxazole

C18H17NO2 — CID 90202651

IUPAC3-[4-[(2,6-dimethylphenoxy)methyl]phenyl]-1,2-oxazole
SMILESCc1cccc(C)c1OCc1ccc(-c2ccon2)cc1
InChIInChI=1S/C18H17NO2/c1-13-4-3-5-14(2)18(13)20-12-15-6-8-16(9-7-15)17-10-11-21-19-17/h3-11H,12H2,1-2H3
InChIKeyCPBWGZSZHJCEMC-UHFFFAOYSA-N
MW279.34 g/mol
LogP4.54
Rot. Bonds4

About 3-[4-[(2,6-dimethylphenoxy)methyl]phenyl]-1,2-oxazole

3-[4-[(2,6-dimethylphenoxy)methyl]phenyl]-1,2-oxazole (PubChem CID 90202651) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-[4-[(2,6-dimethylphenoxy)methyl]phenyl]-1,2-oxazole.

Molecular Properties

Compound Name3-[4-[(2,6-dimethylphenoxy)methyl]phenyl]-1,2-oxazole
PubChem CID90202651
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name3-[4-[(2,6-dimethylphenoxy)methyl]phenyl]-1,2-oxazole
SMILESCc1cccc(C)c1OCc1ccc(-c2ccon2)cc1
InChIInChI=1S/C18H17NO2/c1-13-4-3-5-14(2)18(13)20-12-15-6-8-16(9-7-15)17-10-11-21-19-17/h3-11H,12H2,1-2H3
InChIKeyCPBWGZSZHJCEMC-UHFFFAOYSA-N
XLogP4.54
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,6-dimethylphenoxy)methyl]phenyl]-1,2-oxazole?
The IUPAC name of 3-[4-[(2,6-dimethylphenoxy)methyl]phenyl]-1,2-oxazole (CID 90202651) is 3-[4-[(2,6-dimethylphenoxy)methyl]phenyl]-1,2-oxazole.
What is the SMILES notation for 3-[4-[(2,6-dimethylphenoxy)methyl]phenyl]-1,2-oxazole?
The canonical SMILES for 3-[4-[(2,6-dimethylphenoxy)methyl]phenyl]-1,2-oxazole is Cc1cccc(C)c1OCc1ccc(-c2ccon2)cc1.
What is the InChIKey of 3-[4-[(2,6-dimethylphenoxy)methyl]phenyl]-1,2-oxazole?
The InChIKey is CPBWGZSZHJCEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-13-4-3-5-14(2)18(13)20-12-15-6-8-16(9-7-15)17-10-11-21-19-17/h3-11H,12H2,1-2H3.
What are the key properties of 3-[4-[(2,6-dimethylphenoxy)methyl]phenyl]-1,2-oxazole?
3-[4-[(2,6-dimethylphenoxy)methyl]phenyl]-1,2-oxazole has a molecular weight of 279.34 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,6-dimethylphenoxy)methyl]phenyl]-1,2-oxazole is sourced from PubChem (CID 90202651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).