3-[5-chloro-6-[2-(4-ethyl-1,3-oxazol-2-yl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid

C17H17ClN2O5 — CID 175053332

IUPAC3-[5-chloro-6-[2-(4-ethyl-1,3-oxazol-2-yl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid
SMILESCCc1coc(CCOc2cc3onc(CCC(=O)O)c3cc2Cl)n1
InChIInChI=1S/C17H17ClN2O5/c1-2-10-9-24-16(19-10)5-6-23-15-8-14-11(7-12(15)18)13(20-25-14)3-4-17(21)22/h7-9H,2-6H2,1H3,(H,21,22)
InChIKeyZIVRRJFICKITDV-UHFFFAOYSA-N
MW364.79 g/mol
LogP3.67
Rot. Bonds8

About 3-[5-chloro-6-[2-(4-ethyl-1,3-oxazol-2-yl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid

3-[5-chloro-6-[2-(4-ethyl-1,3-oxazol-2-yl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid (PubChem CID 175053332) has the molecular formula C17H17ClN2O5 and a molecular weight of 364.79 g/mol. Its IUPAC name is 3-[5-chloro-6-[2-(4-ethyl-1,3-oxazol-2-yl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-chloro-6-[2-(4-ethyl-1,3-oxazol-2-yl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid
PubChem CID175053332
Molecular FormulaC17H17ClN2O5
Molecular Weight364.79 g/mol
Exact Mass364.08
IUPAC Name3-[5-chloro-6-[2-(4-ethyl-1,3-oxazol-2-yl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid
SMILESCCc1coc(CCOc2cc3onc(CCC(=O)O)c3cc2Cl)n1
InChIInChI=1S/C17H17ClN2O5/c1-2-10-9-24-16(19-10)5-6-23-15-8-14-11(7-12(15)18)13(20-25-14)3-4-17(21)22/h7-9H,2-6H2,1H3,(H,21,22)
InChIKeyZIVRRJFICKITDV-UHFFFAOYSA-N
XLogP3.67
TPSA98.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.79
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[5-chloro-6-[(6-methylpyridazin-3-yl)methoxy]-1,2-benzoxazol-3-yl]propanoic acid
CID 121415162
3-[5-chloro-6-[(5-chloro-2-pyridinyl)methoxy]-1,2-benzoxazol-3-yl]propanoic acid
CID 121415137
3-[5-chloro-6-(1-pyrimidin-2-ylethoxy)-1,2-benzoxazol-3-yl]propanoic acid
CID 121415058
3-[5-chloro-6-[(1R)-1-(5-methylpyrimidin-2-yl)propoxy]-1,2-benzoxazol-3-yl]propanoic acid
CID 121415059
3-(4-ethyl-1,3-oxazol-2-yl)propanoic acid
CID 82412935
3-[5-chloro-6-[(1S)-1-(5-methylpyrimidin-2-yl)butoxy]-1,2-benzoxazol-3-yl]propanoic acid
CID 135139150
2-(5-chloro-6-propoxy-1,2-benzoxazol-3-yl)ethanethiol
CID 39097993
3-(5-chloro-6-methoxy-1,2-benzoxazol-3-yl)propanoic acid;ethyl 3-(5-chloro-6-hydroxy-1,2-benzoxazol-3-yl)propanoate;ethyl 3-(5-chloro-6-methoxy-1,2-benzoxazol-3-yl)propanoate
CID 159522276
3-[5-chloro-6-[(1R)-1-(2-methyl-1,3-oxazol-5-yl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid
CID 121415199
3-[5-chloro-6-[(1S)-1-(5-methyl-2-pyridinyl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid
CID 121415171
3-[5-chloro-6-[(1R)-1-(1-ethylpyrazol-3-yl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid
CID 121415117
2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-6-[(1S)-1-pyrimidin-2-ylethoxy]-1,2-benzoxazol-3-yl]propanoic acid
CID 160836574

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-6-[2-(4-ethyl-1,3-oxazol-2-yl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid?
The IUPAC name of 3-[5-chloro-6-[2-(4-ethyl-1,3-oxazol-2-yl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid (CID 175053332) is 3-[5-chloro-6-[2-(4-ethyl-1,3-oxazol-2-yl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-chloro-6-[2-(4-ethyl-1,3-oxazol-2-yl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-chloro-6-[2-(4-ethyl-1,3-oxazol-2-yl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid is CCc1coc(CCOc2cc3onc(CCC(=O)O)c3cc2Cl)n1.
What is the InChIKey of 3-[5-chloro-6-[2-(4-ethyl-1,3-oxazol-2-yl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid?
The InChIKey is ZIVRRJFICKITDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O5/c1-2-10-9-24-16(19-10)5-6-23-15-8-14-11(7-12(15)18)13(20-25-14)3-4-17(21)22/h7-9H,2-6H2,1H3,(H,21,22).
What are the key properties of 3-[5-chloro-6-[2-(4-ethyl-1,3-oxazol-2-yl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid?
3-[5-chloro-6-[2-(4-ethyl-1,3-oxazol-2-yl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid has a molecular weight of 364.79 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-6-[2-(4-ethyl-1,3-oxazol-2-yl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid is sourced from PubChem (CID 175053332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).