2-[2-(4-methylphenyl)-1,3-benzoxazol-7-yl]propanoic acid

C17H15NO3 — CID 3045443

IUPAC2-[2-(4-methylphenyl)-1,3-benzoxazol-7-yl]propanoic acid
SMILESCc1ccc(-c2nc3cccc(C(C)C(=O)O)c3o2)cc1
InChIInChI=1S/C17H15NO3/c1-10-6-8-12(9-7-10)16-18-14-5-3-4-13(15(14)21-16)11(2)17(19)20/h3-9,11H,1-2H3,(H,19,20)
InChIKeyUTSGVXIBHRIZFP-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.99
Rot. Bonds3

About 2-[2-(4-methylphenyl)-1,3-benzoxazol-7-yl]propanoic acid

2-[2-(4-methylphenyl)-1,3-benzoxazol-7-yl]propanoic acid (PubChem CID 3045443) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-[2-(4-methylphenyl)-1,3-benzoxazol-7-yl]propanoic acid.

Molecular Properties

Compound Name2-[2-(4-methylphenyl)-1,3-benzoxazol-7-yl]propanoic acid
PubChem CID3045443
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name2-[2-(4-methylphenyl)-1,3-benzoxazol-7-yl]propanoic acid
SMILESCc1ccc(-c2nc3cccc(C(C)C(=O)O)c3o2)cc1
InChIInChI=1S/C17H15NO3/c1-10-6-8-12(9-7-10)16-18-14-5-3-4-13(15(14)21-16)11(2)17(19)20/h3-9,11H,1-2H3,(H,19,20)
InChIKeyUTSGVXIBHRIZFP-UHFFFAOYSA-N
XLogP3.99
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylphenyl)-1,3-benzoxazol-7-yl]propanoic acid?
The IUPAC name of 2-[2-(4-methylphenyl)-1,3-benzoxazol-7-yl]propanoic acid (CID 3045443) is 2-[2-(4-methylphenyl)-1,3-benzoxazol-7-yl]propanoic acid.
What is the SMILES notation for 2-[2-(4-methylphenyl)-1,3-benzoxazol-7-yl]propanoic acid?
The canonical SMILES for 2-[2-(4-methylphenyl)-1,3-benzoxazol-7-yl]propanoic acid is Cc1ccc(-c2nc3cccc(C(C)C(=O)O)c3o2)cc1.
What is the InChIKey of 2-[2-(4-methylphenyl)-1,3-benzoxazol-7-yl]propanoic acid?
The InChIKey is UTSGVXIBHRIZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-10-6-8-12(9-7-10)16-18-14-5-3-4-13(15(14)21-16)11(2)17(19)20/h3-9,11H,1-2H3,(H,19,20).
What are the key properties of 2-[2-(4-methylphenyl)-1,3-benzoxazol-7-yl]propanoic acid?
2-[2-(4-methylphenyl)-1,3-benzoxazol-7-yl]propanoic acid has a molecular weight of 281.31 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenyl)-1,3-benzoxazol-7-yl]propanoic acid is sourced from PubChem (CID 3045443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).