2-(4-ethylphenyl)-1,3-benzoxazole-6-carboxylic acid

C16H13NO3 — CID 81358248

IUPAC2-(4-ethylphenyl)-1,3-benzoxazole-6-carboxylic acid
SMILESCCc1ccc(-c2nc3ccc(C(=O)O)cc3o2)cc1
InChIInChI=1S/C16H13NO3/c1-2-10-3-5-11(6-4-10)15-17-13-8-7-12(16(18)19)9-14(13)20-15/h3-9H,2H2,1H3,(H,18,19)
InChIKeyHEGGNGMZVYBNIL-UHFFFAOYSA-N
MW267.28 g/mol
LogP3.76
Rot. Bonds3

About 2-(4-ethylphenyl)-1,3-benzoxazole-6-carboxylic acid

2-(4-ethylphenyl)-1,3-benzoxazole-6-carboxylic acid (PubChem CID 81358248) has the molecular formula C16H13NO3 and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-(4-ethylphenyl)-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(4-ethylphenyl)-1,3-benzoxazole-6-carboxylic acid
PubChem CID81358248
Molecular FormulaC16H13NO3
Molecular Weight267.28 g/mol
Exact Mass267.09
IUPAC Name2-(4-ethylphenyl)-1,3-benzoxazole-6-carboxylic acid
SMILESCCc1ccc(-c2nc3ccc(C(=O)O)cc3o2)cc1
InChIInChI=1S/C16H13NO3/c1-2-10-3-5-11(6-4-10)15-17-13-8-7-12(16(18)19)9-14(13)20-15/h3-9H,2H2,1H3,(H,18,19)
InChIKeyHEGGNGMZVYBNIL-UHFFFAOYSA-N
XLogP3.76
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-aminophenyl)-1,3-benzoxazole-6-carboxylic acid
CID 82363794
2-(3,4-difluorophenyl)-1,3-benzoxazole-6-carboxylic acid
CID 59626001
2-(1-methylpyrrol-3-yl)-1,3-benzoxazole-6-carboxylic acid
CID 138543177
2-(4-ethylphenyl)-6-nitro-1,3-benzoxazole
CID 25269604
2-(4-ethylphenyl)-5,6-dimethyl-1,3-benzoxazole
CID 95910929
2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-benzoxazole-6-carboxylic acid
CID 18989944
2-(2-methyl-1,3-thiazol-4-yl)-1,3-benzoxazole-6-carboxylic acid
CID 81357317
2-(4-hydroxyphenyl)-1,3-benzoxazole-5-carboxylic acid
CID 136693571
2-(2-methylphenyl)-1,3-benzoxazole-6-carboxylic acid
CID 81357419
3-methyl-1-(2-phenyl-1,3-benzoxazol-6-yl)butan-1-one
CID 67466384
2-hydroxy-1-[2-(4-methoxyphenyl)-1,3-benzoxazol-6-yl]ethanone
CID 149261528
3-bromo-4-ethoxy-N-[2-(4-ethylphenyl)-1,3-benzoxazol-6-yl]benzamide
CID 73254674

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenyl)-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-(4-ethylphenyl)-1,3-benzoxazole-6-carboxylic acid (CID 81358248) is 2-(4-ethylphenyl)-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-(4-ethylphenyl)-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-(4-ethylphenyl)-1,3-benzoxazole-6-carboxylic acid is CCc1ccc(-c2nc3ccc(C(=O)O)cc3o2)cc1.
What is the InChIKey of 2-(4-ethylphenyl)-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is HEGGNGMZVYBNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3/c1-2-10-3-5-11(6-4-10)15-17-13-8-7-12(16(18)19)9-14(13)20-15/h3-9H,2H2,1H3,(H,18,19).
What are the key properties of 2-(4-ethylphenyl)-1,3-benzoxazole-6-carboxylic acid?
2-(4-ethylphenyl)-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 267.28 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenyl)-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 81358248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).