3-[2-(2-fluoro-4-methylbenzoyl)-3H-1,2-benzoxazol-5-yl]-2-propoxypropanoic acid

C21H22FNO5 — CID 142055705

IUPAC3-[2-(2-fluoro-4-methylbenzoyl)-3H-1,2-benzoxazol-5-yl]-2-propoxypropanoic acid
SMILESCCCOC(Cc1ccc2c(c1)CN(C(=O)c1ccc(C)cc1F)O2)C(=O)O
InChIInChI=1S/C21H22FNO5/c1-3-8-27-19(21(25)26)11-14-5-7-18-15(10-14)12-23(28-18)20(24)16-6-4-13(2)9-17(16)22/h4-7,9-10,19H,3,8,11-12H2,1-2H3,(H,25,26)
InChIKeyBCLIEAKRYIYSKP-UHFFFAOYSA-N
MW387.41 g/mol
LogP3.51
Rot. Bonds7

About 3-[2-(2-fluoro-4-methylbenzoyl)-3H-1,2-benzoxazol-5-yl]-2-propoxypropanoic acid

3-[2-(2-fluoro-4-methylbenzoyl)-3H-1,2-benzoxazol-5-yl]-2-propoxypropanoic acid (PubChem CID 142055705) has the molecular formula C21H22FNO5 and a molecular weight of 387.41 g/mol. Its IUPAC name is 3-[2-(2-fluoro-4-methylbenzoyl)-3H-1,2-benzoxazol-5-yl]-2-propoxypropanoic acid.

Molecular Properties

Compound Name3-[2-(2-fluoro-4-methylbenzoyl)-3H-1,2-benzoxazol-5-yl]-2-propoxypropanoic acid
PubChem CID142055705
Molecular FormulaC21H22FNO5
Molecular Weight387.41 g/mol
Exact Mass387.15
IUPAC Name3-[2-(2-fluoro-4-methylbenzoyl)-3H-1,2-benzoxazol-5-yl]-2-propoxypropanoic acid
SMILESCCCOC(Cc1ccc2c(c1)CN(C(=O)c1ccc(C)cc1F)O2)C(=O)O
InChIInChI=1S/C21H22FNO5/c1-3-8-27-19(21(25)26)11-14-5-7-18-15(10-14)12-23(28-18)20(24)16-6-4-13(2)9-17(16)22/h4-7,9-10,19H,3,8,11-12H2,1-2H3,(H,25,26)
InChIKeyBCLIEAKRYIYSKP-UHFFFAOYSA-N
XLogP3.51
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-fluoro-4-methylbenzoyl)-3H-1,2-benzoxazol-5-yl]-2-propoxypropanoic acid?
The IUPAC name of 3-[2-(2-fluoro-4-methylbenzoyl)-3H-1,2-benzoxazol-5-yl]-2-propoxypropanoic acid (CID 142055705) is 3-[2-(2-fluoro-4-methylbenzoyl)-3H-1,2-benzoxazol-5-yl]-2-propoxypropanoic acid.
What is the SMILES notation for 3-[2-(2-fluoro-4-methylbenzoyl)-3H-1,2-benzoxazol-5-yl]-2-propoxypropanoic acid?
The canonical SMILES for 3-[2-(2-fluoro-4-methylbenzoyl)-3H-1,2-benzoxazol-5-yl]-2-propoxypropanoic acid is CCCOC(Cc1ccc2c(c1)CN(C(=O)c1ccc(C)cc1F)O2)C(=O)O.
What is the InChIKey of 3-[2-(2-fluoro-4-methylbenzoyl)-3H-1,2-benzoxazol-5-yl]-2-propoxypropanoic acid?
The InChIKey is BCLIEAKRYIYSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO5/c1-3-8-27-19(21(25)26)11-14-5-7-18-15(10-14)12-23(28-18)20(24)16-6-4-13(2)9-17(16)22/h4-7,9-10,19H,3,8,11-12H2,1-2H3,(H,25,26).
What are the key properties of 3-[2-(2-fluoro-4-methylbenzoyl)-3H-1,2-benzoxazol-5-yl]-2-propoxypropanoic acid?
3-[2-(2-fluoro-4-methylbenzoyl)-3H-1,2-benzoxazol-5-yl]-2-propoxypropanoic acid has a molecular weight of 387.41 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-fluoro-4-methylbenzoyl)-3H-1,2-benzoxazol-5-yl]-2-propoxypropanoic acid is sourced from PubChem (CID 142055705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).