3,6-dimethyl-2-(5-methyl-1,3-benzoxazol-2-yl)benzoic acid

C17H15NO3 — CID 103430680

IUPAC3,6-dimethyl-2-(5-methyl-1,3-benzoxazol-2-yl)benzoic acid
SMILESCc1ccc2oc(-c3c(C)ccc(C)c3C(=O)O)nc2c1
InChIInChI=1S/C17H15NO3/c1-9-4-7-13-12(8-9)18-16(21-13)14-10(2)5-6-11(3)15(14)17(19)20/h4-8H,1-3H3,(H,19,20)
InChIKeyCSKBHJIPDFXQTO-UHFFFAOYSA-N
MW281.31 g/mol
LogP4.12
Rot. Bonds2

About 3,6-dimethyl-2-(5-methyl-1,3-benzoxazol-2-yl)benzoic acid

3,6-dimethyl-2-(5-methyl-1,3-benzoxazol-2-yl)benzoic acid (PubChem CID 103430680) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3,6-dimethyl-2-(5-methyl-1,3-benzoxazol-2-yl)benzoic acid.

Molecular Properties

Compound Name3,6-dimethyl-2-(5-methyl-1,3-benzoxazol-2-yl)benzoic acid
PubChem CID103430680
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name3,6-dimethyl-2-(5-methyl-1,3-benzoxazol-2-yl)benzoic acid
SMILESCc1ccc2oc(-c3c(C)ccc(C)c3C(=O)O)nc2c1
InChIInChI=1S/C17H15NO3/c1-9-4-7-13-12(8-9)18-16(21-13)14-10(2)5-6-11(3)15(14)17(19)20/h4-8H,1-3H3,(H,19,20)
InChIKeyCSKBHJIPDFXQTO-UHFFFAOYSA-N
XLogP4.12
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(5-methyl-1,3-benzoxazol-2-yl)pyridine-2-carboxylic acid
CID 175214662
5-methyl-2-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 11588133
2-(3,5-dimethylphenyl)-5-methyl-1,3-benzoxazole
CID 46089200
5-methyl-2-(2-methylphenyl)-1,3-benzoxazole
CID 839364
1-(5-methyl-1,3-benzoxazol-2-yl)ethanone
CID 82598754
2-[4-[3,5-bis[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-5-methyl-1,3-benzoxazole
CID 22960109
5-methyl-2-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 950413
2-(5-amino-1,3-benzoxazol-2-yl)-5-(5-methyl-1,3-benzoxazol-2-yl)benzene-1,4-diol
CID 157482621
3-amino-2-(5-methyl-1,3-benzoxazol-2-yl)-3-oxopropanoic acid
CID 57017901
2-(2,3-dimethylphenyl)-5-methyl-1,3-benzoxazole
CID 46089234
tetrakis(2-(5-methyl-1,3-benzoxazol-2-yl)phenol);zirconium
CID 173044170
methyl 2-(2,6-dimethylphenyl)-1,3-benzoxazole-5-carboxylate
CID 142739912

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-2-(5-methyl-1,3-benzoxazol-2-yl)benzoic acid?
The IUPAC name of 3,6-dimethyl-2-(5-methyl-1,3-benzoxazol-2-yl)benzoic acid (CID 103430680) is 3,6-dimethyl-2-(5-methyl-1,3-benzoxazol-2-yl)benzoic acid.
What is the SMILES notation for 3,6-dimethyl-2-(5-methyl-1,3-benzoxazol-2-yl)benzoic acid?
The canonical SMILES for 3,6-dimethyl-2-(5-methyl-1,3-benzoxazol-2-yl)benzoic acid is Cc1ccc2oc(-c3c(C)ccc(C)c3C(=O)O)nc2c1.
What is the InChIKey of 3,6-dimethyl-2-(5-methyl-1,3-benzoxazol-2-yl)benzoic acid?
The InChIKey is CSKBHJIPDFXQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-9-4-7-13-12(8-9)18-16(21-13)14-10(2)5-6-11(3)15(14)17(19)20/h4-8H,1-3H3,(H,19,20).
What are the key properties of 3,6-dimethyl-2-(5-methyl-1,3-benzoxazol-2-yl)benzoic acid?
3,6-dimethyl-2-(5-methyl-1,3-benzoxazol-2-yl)benzoic acid has a molecular weight of 281.31 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-2-(5-methyl-1,3-benzoxazol-2-yl)benzoic acid is sourced from PubChem (CID 103430680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).