2-(2-methylpentoxy)-1,3-benzoxazole-6-carboxylic acid

C14H17NO4 — CID 103283224

IUPAC2-(2-methylpentoxy)-1,3-benzoxazole-6-carboxylic acid
SMILESCCCC(C)COc1nc2ccc(C(=O)O)cc2o1
InChIInChI=1S/C14H17NO4/c1-3-4-9(2)8-18-14-15-11-6-5-10(13(16)17)7-12(11)19-14/h5-7,9H,3-4,8H2,1-2H3,(H,16,17)
InChIKeyCPUMCAWPZCCJLP-UHFFFAOYSA-N
MW263.29 g/mol
LogP3.34
Rot. Bonds6

About 2-(2-methylpentoxy)-1,3-benzoxazole-6-carboxylic acid

2-(2-methylpentoxy)-1,3-benzoxazole-6-carboxylic acid (PubChem CID 103283224) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 2-(2-methylpentoxy)-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(2-methylpentoxy)-1,3-benzoxazole-6-carboxylic acid
PubChem CID103283224
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name2-(2-methylpentoxy)-1,3-benzoxazole-6-carboxylic acid
SMILESCCCC(C)COc1nc2ccc(C(=O)O)cc2o1
InChIInChI=1S/C14H17NO4/c1-3-4-9(2)8-18-14-15-11-6-5-10(13(16)17)7-12(11)19-14/h5-7,9H,3-4,8H2,1-2H3,(H,16,17)
InChIKeyCPUMCAWPZCCJLP-UHFFFAOYSA-N
XLogP3.34
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Tafamidis
CID 11001318
2-(1,3-Benzoxazol-5-yl)acetic acid
CID 1473107
2-Methyl-1,3-benzoxazole-6-carboxylic acid
CID 18475689
Methyl 2-(2-propyl-1,3-benzoxazol-5-yl)acetate
CID 5260635
1-[2-(3-Methoxyphenyl)-1,3-benzoxazole-6-carbonyl]isonipecotic acid methyl ester
CID 24790185
Ethyl 1-{[2-(3-methoxyphenyl)-1,3-benzoxazol-6-yl]carbonyl}-3-piperidinecarboxylate
CID 24793142
3-(Benzo[d]oxazol-2-yl)phenol
CID 13142948
5-Benzoxazoleacetic acid, 2-phenyl-
CID 37928
2-Phenyl-1,3-benzoxazole-6-carboxylic acid
CID 10900714
Methyl 4-(6-methyl-1,3-benzoxazol-2-yl)benzoate
CID 651240
4-[4-(5-Methyl-1,3-benzoxazol-2-yl)anilino]-4-oxobutanoic acid
CID 946153
N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-propoxybenzamide
CID 1717292

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpentoxy)-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-(2-methylpentoxy)-1,3-benzoxazole-6-carboxylic acid (CID 103283224) is 2-(2-methylpentoxy)-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-(2-methylpentoxy)-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-(2-methylpentoxy)-1,3-benzoxazole-6-carboxylic acid is CCCC(C)COc1nc2ccc(C(=O)O)cc2o1.
What is the InChIKey of 2-(2-methylpentoxy)-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is CPUMCAWPZCCJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-3-4-9(2)8-18-14-15-11-6-5-10(13(16)17)7-12(11)19-14/h5-7,9H,3-4,8H2,1-2H3,(H,16,17).
What are the key properties of 2-(2-methylpentoxy)-1,3-benzoxazole-6-carboxylic acid?
2-(2-methylpentoxy)-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 263.29 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpentoxy)-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 103283224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).