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

C16H12ClFN2O5 — CID 118174620

IUPAC3-[5-chloro-6-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid
SMILESO=C(O)CCn1c(=O)oc2cc(OCc3ccc(F)cn3)c(Cl)cc21
InChIInChI=1S/C16H12ClFN2O5/c17-11-5-12-14(25-16(23)20(12)4-3-15(21)22)6-13(11)24-8-10-2-1-9(18)7-19-10/h1-2,5-7H,3-4,8H2,(H,21,22)
InChIKeyFMXFYXGRASQAQU-UHFFFAOYSA-N
MW366.73 g/mol
LogP2.84
Rot. Bonds6

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

3-[5-chloro-6-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid (PubChem CID 118174620) has the molecular formula C16H12ClFN2O5 and a molecular weight of 366.73 g/mol. Its IUPAC name is 3-[5-chloro-6-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-chloro-6-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid
PubChem CID118174620
Molecular FormulaC16H12ClFN2O5
Molecular Weight366.73 g/mol
Exact Mass366.04
IUPAC Name3-[5-chloro-6-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid
SMILESO=C(O)CCn1c(=O)oc2cc(OCc3ccc(F)cn3)c(Cl)cc21
InChIInChI=1S/C16H12ClFN2O5/c17-11-5-12-14(25-16(23)20(12)4-3-15(21)22)6-13(11)24-8-10-2-1-9(18)7-19-10/h1-2,5-7H,3-4,8H2,(H,21,22)
InChIKeyFMXFYXGRASQAQU-UHFFFAOYSA-N
XLogP2.84
TPSA94.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.73
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[5-chloro-6-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-6-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid?
The IUPAC name of 3-[5-chloro-6-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid (CID 118174620) is 3-[5-chloro-6-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-chloro-6-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-chloro-6-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid is O=C(O)CCn1c(=O)oc2cc(OCc3ccc(F)cn3)c(Cl)cc21.
What is the InChIKey of 3-[5-chloro-6-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid?
The InChIKey is FMXFYXGRASQAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN2O5/c17-11-5-12-14(25-16(23)20(12)4-3-15(21)22)6-13(11)24-8-10-2-1-9(18)7-19-10/h1-2,5-7H,3-4,8H2,(H,21,22).
What are the key properties of 3-[5-chloro-6-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid?
3-[5-chloro-6-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid has a molecular weight of 366.73 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-6-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid is sourced from PubChem (CID 118174620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).