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

C11H10ClNO5 — CID 118174712

IUPAC3-(5-chloro-6-methoxy-2-oxo-1,3-benzoxazol-3-yl)propanoic acid
SMILESCOc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl
InChIInChI=1S/C11H10ClNO5/c1-17-8-5-9-7(4-6(8)12)13(11(16)18-9)3-2-10(14)15/h4-5H,2-3H2,1H3,(H,14,15)
InChIKeyULGMFNQVPOXZSJ-UHFFFAOYSA-N
MW271.66 g/mol
LogP1.73
Rot. Bonds4

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

3-(5-chloro-6-methoxy-2-oxo-1,3-benzoxazol-3-yl)propanoic acid (PubChem CID 118174712) has the molecular formula C11H10ClNO5 and a molecular weight of 271.66 g/mol. Its IUPAC name is 3-(5-chloro-6-methoxy-2-oxo-1,3-benzoxazol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-chloro-6-methoxy-2-oxo-1,3-benzoxazol-3-yl)propanoic acid
PubChem CID118174712
Molecular FormulaC11H10ClNO5
Molecular Weight271.66 g/mol
Exact Mass271.02
IUPAC Name3-(5-chloro-6-methoxy-2-oxo-1,3-benzoxazol-3-yl)propanoic acid
SMILESCOc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl
InChIInChI=1S/C11H10ClNO5/c1-17-8-5-9-7(4-6(8)12)13(11(16)18-9)3-2-10(14)15/h4-5H,2-3H2,1H3,(H,14,15)
InChIKeyULGMFNQVPOXZSJ-UHFFFAOYSA-N
XLogP1.73
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.66
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-chloro-6-[(2-methyl-1,3-oxazol-5-yl)methoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid
CID 118174659
3-[5-chloro-6-[(1R)-1-hydroxy-1-pyrimidin-2-ylethoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid
CID 131968354
3-[5-chloro-6-[1-(2-methyl-1,3-oxazol-5-yl)ethoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid
CID 118174635
2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-6-(cyclobutylmethoxy)-2-oxo-1,3-benzoxazol-3-yl]propanoic acid
CID 118174598
5-chloro-6-methyl-3-(3-oxobutyl)-1,3-benzoxazol-2-one
CID 122662962
3-[5-chloro-2-oxo-6-[(1R)-1-pyridin-2-ylethoxy]-1,3-benzoxazol-3-yl]propanoic acid;N,N'-dibenzylethane-1,2-diamine
CID 146234559
3-(5-cyano-2-oxo-1,3-benzoxazol-3-yl)propanoic acid
CID 83756696
N-(3-chloro-4-methoxyphenyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 7580962
3-(6-chloro-5-methoxyindol-1-yl)propanoic acid
CID 82499558
2-(7-chloro-6-methoxy-1-methyl-2-oxoquinolin-3-yl)acetic acid
CID 84642929
3-[5-chloro-2-oxo-6-[(1R)-1-pyridin-2-ylethoxy]-1,3-benzoxazol-3-yl]propanoic acid;(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-(methylamino)hexanal
CID 158394348
[2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 3-[5-chloro-6-(cyclopropylmethoxy)-2-oxo-1,3-benzoxazol-3-yl]propanoate
CID 118174616

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-6-methoxy-2-oxo-1,3-benzoxazol-3-yl)propanoic acid?
The IUPAC name of 3-(5-chloro-6-methoxy-2-oxo-1,3-benzoxazol-3-yl)propanoic acid (CID 118174712) is 3-(5-chloro-6-methoxy-2-oxo-1,3-benzoxazol-3-yl)propanoic acid.
What is the SMILES notation for 3-(5-chloro-6-methoxy-2-oxo-1,3-benzoxazol-3-yl)propanoic acid?
The canonical SMILES for 3-(5-chloro-6-methoxy-2-oxo-1,3-benzoxazol-3-yl)propanoic acid is COc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl.
What is the InChIKey of 3-(5-chloro-6-methoxy-2-oxo-1,3-benzoxazol-3-yl)propanoic acid?
The InChIKey is ULGMFNQVPOXZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO5/c1-17-8-5-9-7(4-6(8)12)13(11(16)18-9)3-2-10(14)15/h4-5H,2-3H2,1H3,(H,14,15).
What are the key properties of 3-(5-chloro-6-methoxy-2-oxo-1,3-benzoxazol-3-yl)propanoic acid?
3-(5-chloro-6-methoxy-2-oxo-1,3-benzoxazol-3-yl)propanoic acid has a molecular weight of 271.66 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-6-methoxy-2-oxo-1,3-benzoxazol-3-yl)propanoic acid is sourced from PubChem (CID 118174712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).