methyl 2-(2,6-dimethylphenyl)-1,3-benzoxazole-5-carboxylate

C17H15NO3 — CID 142739912

IUPACmethyl 2-(2,6-dimethylphenyl)-1,3-benzoxazole-5-carboxylate
SMILESCOC(=O)c1ccc2oc(-c3c(C)cccc3C)nc2c1
InChIInChI=1S/C17H15NO3/c1-10-5-4-6-11(2)15(10)16-18-13-9-12(17(19)20-3)7-8-14(13)21-16/h4-9H,1-3H3
InChIKeyYYDZYGKCRVYZQA-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.90
Rot. Bonds2

About methyl 2-(2,6-dimethylphenyl)-1,3-benzoxazole-5-carboxylate

methyl 2-(2,6-dimethylphenyl)-1,3-benzoxazole-5-carboxylate (PubChem CID 142739912) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is methyl 2-(2,6-dimethylphenyl)-1,3-benzoxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2,6-dimethylphenyl)-1,3-benzoxazole-5-carboxylate
PubChem CID142739912
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Namemethyl 2-(2,6-dimethylphenyl)-1,3-benzoxazole-5-carboxylate
SMILESCOC(=O)c1ccc2oc(-c3c(C)cccc3C)nc2c1
InChIInChI=1S/C17H15NO3/c1-10-5-4-6-11(2)15(10)16-18-13-9-12(17(19)20-3)7-8-14(13)21-16/h4-9H,1-3H3
InChIKeyYYDZYGKCRVYZQA-UHFFFAOYSA-N
XLogP3.90
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(3-bromophenyl)-1,3-benzoxazole-5-carboxylate
CID 91682443
methyl 2-(3-iodophenyl)-1,3-benzoxazole-5-carboxylate
CID 91681322
methyl 2-[4-(bromomethyl)phenyl]-1,3-benzoxazole-5-carboxylate
CID 23459189
methyl 2-(1-ethoxy-1-oxopropan-2-yl)-1,3-benzoxazole-5-carboxylate
CID 129243235
methyl 2-methylperoxy-1,3-benzoxazole-5-carboxylate
CID 59027145
methyl 2-(bromomethyl)-1,3-benzoxazole-5-carboxylate
CID 19917455
methyl 2-(5-oxo-3-phenyl-2H-furan-4-yl)-1,3-benzoxazole-5-carboxylate
CID 19733610
methyl 2-(tert-butylamino)-1,3-benzoxazole-5-carboxylate
CID 71657876
methyl 3-(4-methyl-1,3-benzoxazol-2-yl)benzoate
CID 67279845
methyl 2-(3-methylcyclohexa-1,5-dien-1-yl)-1,3-benzoxazole-5-carboxylate
CID 129309501
methyl 2-(ethylaminomethyl)-1,3-benzoxazole-5-carboxylate
CID 83949095
methyl 2-[2-fluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxylate
CID 163234788

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,6-dimethylphenyl)-1,3-benzoxazole-5-carboxylate?
The IUPAC name of methyl 2-(2,6-dimethylphenyl)-1,3-benzoxazole-5-carboxylate (CID 142739912) is methyl 2-(2,6-dimethylphenyl)-1,3-benzoxazole-5-carboxylate.
What is the SMILES notation for methyl 2-(2,6-dimethylphenyl)-1,3-benzoxazole-5-carboxylate?
The canonical SMILES for methyl 2-(2,6-dimethylphenyl)-1,3-benzoxazole-5-carboxylate is COC(=O)c1ccc2oc(-c3c(C)cccc3C)nc2c1.
What is the InChIKey of methyl 2-(2,6-dimethylphenyl)-1,3-benzoxazole-5-carboxylate?
The InChIKey is YYDZYGKCRVYZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-10-5-4-6-11(2)15(10)16-18-13-9-12(17(19)20-3)7-8-14(13)21-16/h4-9H,1-3H3.
What are the key properties of methyl 2-(2,6-dimethylphenyl)-1,3-benzoxazole-5-carboxylate?
methyl 2-(2,6-dimethylphenyl)-1,3-benzoxazole-5-carboxylate has a molecular weight of 281.31 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,6-dimethylphenyl)-1,3-benzoxazole-5-carboxylate is sourced from PubChem (CID 142739912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).