2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1,3-benzoxazole-6-carboxylic acid

C14H17NO5 — CID 116690344

IUPAC2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1,3-benzoxazole-6-carboxylic acid
SMILESCC(C)(C)OCCOc1nc2ccc(C(=O)O)cc2o1
InChIInChI=1S/C14H17NO5/c1-14(2,3)19-7-6-18-13-15-10-5-4-9(12(16)17)8-11(10)20-13/h4-5,8H,6-7H2,1-3H3,(H,16,17)
InChIKeyJGQXXHOPRNQIAA-UHFFFAOYSA-N
MW279.29 g/mol
LogP2.72
Rot. Bonds5

About 2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1,3-benzoxazole-6-carboxylic acid

2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1,3-benzoxazole-6-carboxylic acid (PubChem CID 116690344) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1,3-benzoxazole-6-carboxylic acid
PubChem CID116690344
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1,3-benzoxazole-6-carboxylic acid
SMILESCC(C)(C)OCCOc1nc2ccc(C(=O)O)cc2o1
InChIInChI=1S/C14H17NO5/c1-14(2,3)19-7-6-18-13-15-10-5-4-9(12(16)17)8-11(10)20-13/h4-5,8H,6-7H2,1-3H3,(H,16,17)
InChIKeyJGQXXHOPRNQIAA-UHFFFAOYSA-N
XLogP2.72
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(2-methylpropan-2-yl)oxymethyl]-1,3-benzoxazole-6-carboxylic acid
CID 112605925
2-phenylmethoxy-1,3-benzoxazole-6-carboxylic acid
CID 116690017
2-(cyclopropylmethoxy)-1,3-benzoxazole-6-carboxylic acid
CID 116690138
2-(2-methylpentoxy)-1,3-benzoxazole-6-carboxylic acid
CID 103283224
2-(2-methylcyclohexyl)oxy-1,3-benzoxazole-6-carboxylic acid
CID 116690113
2-(4-chlorophenoxy)-1,3-benzoxazole-6-carboxylic acid
CID 116690057
2-(3-ethylphenoxy)-1,3-benzoxazole-6-carboxylic acid
CID 116690133
2-(2-methylsulfanylethyl)-1,3-benzoxazole-6-carboxylic acid
CID 81357823
2-octan-2-yloxy-1,3-benzoxazole-6-carboxylic acid
CID 116690143
2-(4,4-dimethylcyclohexyl)oxy-1,3-benzoxazole-6-carboxylic acid
CID 114340769
2-[(4-tert-butylphenoxy)methyl]-1,3-benzoxazole-6-carboxylic acid
CID 24966893
2-(5-chloro-2-methylphenoxy)-1,3-benzoxazole-6-carboxylic acid
CID 116690306

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1,3-benzoxazole-6-carboxylic acid (CID 116690344) is 2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1,3-benzoxazole-6-carboxylic acid is CC(C)(C)OCCOc1nc2ccc(C(=O)O)cc2o1.
What is the InChIKey of 2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is JGQXXHOPRNQIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-14(2,3)19-7-6-18-13-15-10-5-4-9(12(16)17)8-11(10)20-13/h4-5,8H,6-7H2,1-3H3,(H,16,17).
What are the key properties of 2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1,3-benzoxazole-6-carboxylic acid?
2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 279.29 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 116690344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).