2-[3-(4-fluorophenyl)-1,2-benzoxazol-6-yl]propanoic acid

C16H12FNO3 — CID 3043971

IUPAC2-[3-(4-fluorophenyl)-1,2-benzoxazol-6-yl]propanoic acid
SMILESCC(C(=O)O)c1ccc2c(-c3ccc(F)cc3)noc2c1
InChIInChI=1S/C16H12FNO3/c1-9(16(19)20)11-4-7-13-14(8-11)21-18-15(13)10-2-5-12(17)6-3-10/h2-9H,1H3,(H,19,20)
InChIKeyXGHKEPLARFPDEV-UHFFFAOYSA-N
MW285.27 g/mol
LogP3.82
Rot. Bonds3

About 2-[3-(4-fluorophenyl)-1,2-benzoxazol-6-yl]propanoic acid

2-[3-(4-fluorophenyl)-1,2-benzoxazol-6-yl]propanoic acid (PubChem CID 3043971) has the molecular formula C16H12FNO3 and a molecular weight of 285.27 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)-1,2-benzoxazol-6-yl]propanoic acid.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)-1,2-benzoxazol-6-yl]propanoic acid
PubChem CID3043971
Molecular FormulaC16H12FNO3
Molecular Weight285.27 g/mol
Exact Mass285.08
IUPAC Name2-[3-(4-fluorophenyl)-1,2-benzoxazol-6-yl]propanoic acid
SMILESCC(C(=O)O)c1ccc2c(-c3ccc(F)cc3)noc2c1
InChIInChI=1S/C16H12FNO3/c1-9(16(19)20)11-4-7-13-14(8-11)21-18-15(13)10-2-5-12(17)6-3-10/h2-9H,1H3,(H,19,20)
InChIKeyXGHKEPLARFPDEV-UHFFFAOYSA-N
XLogP3.82
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)-1,2-benzoxazol-6-yl]propanoic acid?
The IUPAC name of 2-[3-(4-fluorophenyl)-1,2-benzoxazol-6-yl]propanoic acid (CID 3043971) is 2-[3-(4-fluorophenyl)-1,2-benzoxazol-6-yl]propanoic acid.
What is the SMILES notation for 2-[3-(4-fluorophenyl)-1,2-benzoxazol-6-yl]propanoic acid?
The canonical SMILES for 2-[3-(4-fluorophenyl)-1,2-benzoxazol-6-yl]propanoic acid is CC(C(=O)O)c1ccc2c(-c3ccc(F)cc3)noc2c1.
What is the InChIKey of 2-[3-(4-fluorophenyl)-1,2-benzoxazol-6-yl]propanoic acid?
The InChIKey is XGHKEPLARFPDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO3/c1-9(16(19)20)11-4-7-13-14(8-11)21-18-15(13)10-2-5-12(17)6-3-10/h2-9H,1H3,(H,19,20).
What are the key properties of 2-[3-(4-fluorophenyl)-1,2-benzoxazol-6-yl]propanoic acid?
2-[3-(4-fluorophenyl)-1,2-benzoxazol-6-yl]propanoic acid has a molecular weight of 285.27 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)-1,2-benzoxazol-6-yl]propanoic acid is sourced from PubChem (CID 3043971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).