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

C15H13ClN2O6 — CID 118174659

IUPAC3-[5-chloro-6-[(2-methyl-1,3-oxazol-5-yl)methoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid
SMILESCc1ncc(COc2cc3oc(=O)n(CCC(=O)O)c3cc2Cl)o1
InChIInChI=1S/C15H13ClN2O6/c1-8-17-6-9(23-8)7-22-12-5-13-11(4-10(12)16)18(15(21)24-13)3-2-14(19)20/h4-6H,2-3,7H2,1H3,(H,19,20)
InChIKeyNIOBGDAGNQWJON-UHFFFAOYSA-N
MW352.73 g/mol
LogP2.60
Rot. Bonds6

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

3-[5-chloro-6-[(2-methyl-1,3-oxazol-5-yl)methoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid (PubChem CID 118174659) has the molecular formula C15H13ClN2O6 and a molecular weight of 352.73 g/mol. Its IUPAC name is 3-[5-chloro-6-[(2-methyl-1,3-oxazol-5-yl)methoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-chloro-6-[(2-methyl-1,3-oxazol-5-yl)methoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid
PubChem CID118174659
Molecular FormulaC15H13ClN2O6
Molecular Weight352.73 g/mol
Exact Mass352.05
IUPAC Name3-[5-chloro-6-[(2-methyl-1,3-oxazol-5-yl)methoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid
SMILESCc1ncc(COc2cc3oc(=O)n(CCC(=O)O)c3cc2Cl)o1
InChIInChI=1S/C15H13ClN2O6/c1-8-17-6-9(23-8)7-22-12-5-13-11(4-10(12)16)18(15(21)24-13)3-2-14(19)20/h4-6H,2-3,7H2,1H3,(H,19,20)
InChIKeyNIOBGDAGNQWJON-UHFFFAOYSA-N
XLogP2.60
TPSA107.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.73
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

CID 118174714
CID 118174714
CID 118174612
CID 118174612
CID 91810764
CID 91810764
CID 137649940
CID 137649940
CID 118174620
CID 118174620
CID 118174626
CID 118174626
CID 118174643
CID 118174643
CID 118174644
CID 118174644
CID 118174663
CID 118174663
CID 118174682
CID 118174682
CID 131968395
CID 131968395
CID 118174592
CID 118174592

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-6-[(2-methyl-1,3-oxazol-5-yl)methoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid?
The IUPAC name of 3-[5-chloro-6-[(2-methyl-1,3-oxazol-5-yl)methoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid (CID 118174659) is 3-[5-chloro-6-[(2-methyl-1,3-oxazol-5-yl)methoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-chloro-6-[(2-methyl-1,3-oxazol-5-yl)methoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-chloro-6-[(2-methyl-1,3-oxazol-5-yl)methoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid is Cc1ncc(COc2cc3oc(=O)n(CCC(=O)O)c3cc2Cl)o1.
What is the InChIKey of 3-[5-chloro-6-[(2-methyl-1,3-oxazol-5-yl)methoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid?
The InChIKey is NIOBGDAGNQWJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O6/c1-8-17-6-9(23-8)7-22-12-5-13-11(4-10(12)16)18(15(21)24-13)3-2-14(19)20/h4-6H,2-3,7H2,1H3,(H,19,20).
What are the key properties of 3-[5-chloro-6-[(2-methyl-1,3-oxazol-5-yl)methoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid?
3-[5-chloro-6-[(2-methyl-1,3-oxazol-5-yl)methoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid has a molecular weight of 352.73 g/mol, XLogP of 2.60, 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-[(2-methyl-1,3-oxazol-5-yl)methoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid is sourced from PubChem (CID 118174659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).