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

C16H15ClN2O6 — CID 118174635

IUPAC3-[5-chloro-6-[1-(2-methyl-1,3-oxazol-5-yl)ethoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid
SMILESCc1ncc(C(C)Oc2cc3oc(=O)n(CCC(=O)O)c3cc2Cl)o1
InChIInChI=1S/C16H15ClN2O6/c1-8(14-7-18-9(2)24-14)23-12-6-13-11(5-10(12)17)19(16(22)25-13)4-3-15(20)21/h5-8H,3-4H2,1-2H3,(H,20,21)
InChIKeyCLMMNNJVTQNXQQ-UHFFFAOYSA-N
MW366.76 g/mol
LogP3.16
Rot. Bonds6

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

3-[5-chloro-6-[1-(2-methyl-1,3-oxazol-5-yl)ethoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid (PubChem CID 118174635) has the molecular formula C16H15ClN2O6 and a molecular weight of 366.76 g/mol. Its IUPAC name is 3-[5-chloro-6-[1-(2-methyl-1,3-oxazol-5-yl)ethoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-chloro-6-[1-(2-methyl-1,3-oxazol-5-yl)ethoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid
PubChem CID118174635
Molecular FormulaC16H15ClN2O6
Molecular Weight366.76 g/mol
Exact Mass366.06
IUPAC Name3-[5-chloro-6-[1-(2-methyl-1,3-oxazol-5-yl)ethoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid
SMILESCc1ncc(C(C)Oc2cc3oc(=O)n(CCC(=O)O)c3cc2Cl)o1
InChIInChI=1S/C16H15ClN2O6/c1-8(14-7-18-9(2)24-14)23-12-6-13-11(5-10(12)17)19(16(22)25-13)4-3-15(20)21/h5-8H,3-4H2,1-2H3,(H,20,21)
InChIKeyCLMMNNJVTQNXQQ-UHFFFAOYSA-N
XLogP3.16
TPSA107.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.76
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-6-[1-(2-methyl-1,3-oxazol-5-yl)ethoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid?
The IUPAC name of 3-[5-chloro-6-[1-(2-methyl-1,3-oxazol-5-yl)ethoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid (CID 118174635) is 3-[5-chloro-6-[1-(2-methyl-1,3-oxazol-5-yl)ethoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-chloro-6-[1-(2-methyl-1,3-oxazol-5-yl)ethoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-chloro-6-[1-(2-methyl-1,3-oxazol-5-yl)ethoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid is Cc1ncc(C(C)Oc2cc3oc(=O)n(CCC(=O)O)c3cc2Cl)o1.
What is the InChIKey of 3-[5-chloro-6-[1-(2-methyl-1,3-oxazol-5-yl)ethoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid?
The InChIKey is CLMMNNJVTQNXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O6/c1-8(14-7-18-9(2)24-14)23-12-6-13-11(5-10(12)17)19(16(22)25-13)4-3-15(20)21/h5-8H,3-4H2,1-2H3,(H,20,21).
What are the key properties of 3-[5-chloro-6-[1-(2-methyl-1,3-oxazol-5-yl)ethoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid?
3-[5-chloro-6-[1-(2-methyl-1,3-oxazol-5-yl)ethoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid has a molecular weight of 366.76 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-6-[1-(2-methyl-1,3-oxazol-5-yl)ethoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid is sourced from PubChem (CID 118174635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).