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

C16H13NO4 — CID 116690133

IUPAC2-(3-ethylphenoxy)-1,3-benzoxazole-6-carboxylic acid
SMILESCCc1cccc(Oc2nc3ccc(C(=O)O)cc3o2)c1
InChIInChI=1S/C16H13NO4/c1-2-10-4-3-5-12(8-10)20-16-17-13-7-6-11(15(18)19)9-14(13)21-16/h3-9H,2H2,1H3,(H,18,19)
InChIKeyNXNRFJWFCSSCPL-UHFFFAOYSA-N
MW283.28 g/mol
LogP3.88
Rot. Bonds4

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

2-(3-ethylphenoxy)-1,3-benzoxazole-6-carboxylic acid (PubChem CID 116690133) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is 2-(3-ethylphenoxy)-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(3-ethylphenoxy)-1,3-benzoxazole-6-carboxylic acid
PubChem CID116690133
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC Name2-(3-ethylphenoxy)-1,3-benzoxazole-6-carboxylic acid
SMILESCCc1cccc(Oc2nc3ccc(C(=O)O)cc3o2)c1
InChIInChI=1S/C16H13NO4/c1-2-10-4-3-5-12(8-10)20-16-17-13-7-6-11(15(18)19)9-14(13)21-16/h3-9H,2H2,1H3,(H,18,19)
InChIKeyNXNRFJWFCSSCPL-UHFFFAOYSA-N
XLogP3.88
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenylmethoxy-1,3-benzoxazole-6-carboxylic acid
CID 116690017
2-(4-chlorophenoxy)-1,3-benzoxazole-6-carboxylic acid
CID 116690057
3-[(5-chloro-1,3-benzoxazol-2-yl)oxy]benzoic acid
CID 54207586
2-(4-ethylphenyl)-1,3-benzoxazole-6-carboxylic acid
CID 81358248
[3-(1,3-benzoxazol-2-yloxy)phenyl]methanol
CID 79869656
3-ethylbenzoic acid;propane
CID 177324794
2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1,3-benzoxazole-6-carboxylic acid
CID 116690344
2-chloro-6-(3-ethylphenoxy)pyridine-4-carboxylic acid
CID 43166912
2-(2-methylpentoxy)-1,3-benzoxazole-6-carboxylic acid
CID 103283224
2-(5-chloro-2-methylphenoxy)-1,3-benzoxazole-6-carboxylic acid
CID 116690306
2-(cyclopropylmethoxy)-1,3-benzoxazole-6-carboxylic acid
CID 116690138
2-octan-2-yloxy-1,3-benzoxazole-6-carboxylic acid
CID 116690143

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylphenoxy)-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-(3-ethylphenoxy)-1,3-benzoxazole-6-carboxylic acid (CID 116690133) is 2-(3-ethylphenoxy)-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-(3-ethylphenoxy)-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-(3-ethylphenoxy)-1,3-benzoxazole-6-carboxylic acid is CCc1cccc(Oc2nc3ccc(C(=O)O)cc3o2)c1.
What is the InChIKey of 2-(3-ethylphenoxy)-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is NXNRFJWFCSSCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4/c1-2-10-4-3-5-12(8-10)20-16-17-13-7-6-11(15(18)19)9-14(13)21-16/h3-9H,2H2,1H3,(H,18,19).
What are the key properties of 2-(3-ethylphenoxy)-1,3-benzoxazole-6-carboxylic acid?
2-(3-ethylphenoxy)-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 283.28 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylphenoxy)-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 116690133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).