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

C17H14ClFN2O4 — CID 121415041

IUPAC3-[5-chloro-6-[(1R)-1-(5-fluoro-2-pyridinyl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid
SMILESC[C@@H](Oc1cc2onc(CCC(=O)O)c2cc1Cl)c1ccc(F)cn1
InChIInChI=1S/C17H14ClFN2O4/c1-9(13-3-2-10(19)8-20-13)24-16-7-15-11(6-12(16)18)14(21-25-15)4-5-17(22)23/h2-3,6-9H,4-5H2,1H3,(H,22,23)/t9-/m1/s1
InChIKeyMPAKYDUYCIKGTK-SECBINFHSA-N
MW364.76 g/mol
LogP4.17
Rot. Bonds6

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

3-[5-chloro-6-[(1R)-1-(5-fluoro-2-pyridinyl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid (PubChem CID 121415041) has the molecular formula C17H14ClFN2O4 and a molecular weight of 364.76 g/mol. Its IUPAC name is 3-[5-chloro-6-[(1R)-1-(5-fluoro-2-pyridinyl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-chloro-6-[(1R)-1-(5-fluoro-2-pyridinyl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid
PubChem CID121415041
Molecular FormulaC17H14ClFN2O4
Molecular Weight364.76 g/mol
Exact Mass364.06
IUPAC Name3-[5-chloro-6-[(1R)-1-(5-fluoro-2-pyridinyl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid
SMILESC[C@@H](Oc1cc2onc(CCC(=O)O)c2cc1Cl)c1ccc(F)cn1
InChIInChI=1S/C17H14ClFN2O4/c1-9(13-3-2-10(19)8-20-13)24-16-7-15-11(6-12(16)18)14(21-25-15)4-5-17(22)23/h2-3,6-9H,4-5H2,1H3,(H,22,23)/t9-/m1/s1
InChIKeyMPAKYDUYCIKGTK-SECBINFHSA-N
XLogP4.17
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.76
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-6-[(1R)-1-(5-fluoro-2-pyridinyl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid?
The IUPAC name of 3-[5-chloro-6-[(1R)-1-(5-fluoro-2-pyridinyl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid (CID 121415041) is 3-[5-chloro-6-[(1R)-1-(5-fluoro-2-pyridinyl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-chloro-6-[(1R)-1-(5-fluoro-2-pyridinyl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-chloro-6-[(1R)-1-(5-fluoro-2-pyridinyl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid is C[C@@H](Oc1cc2onc(CCC(=O)O)c2cc1Cl)c1ccc(F)cn1.
What is the InChIKey of 3-[5-chloro-6-[(1R)-1-(5-fluoro-2-pyridinyl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid?
The InChIKey is MPAKYDUYCIKGTK-SECBINFHSA-N. The full InChI is InChI=1S/C17H14ClFN2O4/c1-9(13-3-2-10(19)8-20-13)24-16-7-15-11(6-12(16)18)14(21-25-15)4-5-17(22)23/h2-3,6-9H,4-5H2,1H3,(H,22,23)/t9-/m1/s1.
What are the key properties of 3-[5-chloro-6-[(1R)-1-(5-fluoro-2-pyridinyl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid?
3-[5-chloro-6-[(1R)-1-(5-fluoro-2-pyridinyl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid has a molecular weight of 364.76 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-6-[(1R)-1-(5-fluoro-2-pyridinyl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid is sourced from PubChem (CID 121415041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).