3-(5-methoxy-1,2-benzoxazol-3-yl)benzoic acid

C15H11NO4 — CID 59828587

IUPAC3-(5-methoxy-1,2-benzoxazol-3-yl)benzoic acid
SMILESCOc1ccc2onc(-c3cccc(C(=O)O)c3)c2c1
InChIInChI=1S/C15H11NO4/c1-19-11-5-6-13-12(8-11)14(16-20-13)9-3-2-4-10(7-9)15(17)18/h2-8H,1H3,(H,17,18)
InChIKeyPTXXTSTVZRVFAU-UHFFFAOYSA-N
MW269.26 g/mol
LogP3.20
Rot. Bonds3

About 3-(5-methoxy-1,2-benzoxazol-3-yl)benzoic acid

3-(5-methoxy-1,2-benzoxazol-3-yl)benzoic acid (PubChem CID 59828587) has the molecular formula C15H11NO4 and a molecular weight of 269.26 g/mol. Its IUPAC name is 3-(5-methoxy-1,2-benzoxazol-3-yl)benzoic acid.

Molecular Properties

Compound Name3-(5-methoxy-1,2-benzoxazol-3-yl)benzoic acid
PubChem CID59828587
Molecular FormulaC15H11NO4
Molecular Weight269.26 g/mol
Exact Mass269.07
IUPAC Name3-(5-methoxy-1,2-benzoxazol-3-yl)benzoic acid
SMILESCOc1ccc2onc(-c3cccc(C(=O)O)c3)c2c1
InChIInChI=1S/C15H11NO4/c1-19-11-5-6-13-12(8-11)14(16-20-13)9-3-2-4-10(7-9)15(17)18/h2-8H,1H3,(H,17,18)
InChIKeyPTXXTSTVZRVFAU-UHFFFAOYSA-N
XLogP3.20
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methoxy-1,2-benzoxazol-3-yl)benzoic acid?
The IUPAC name of 3-(5-methoxy-1,2-benzoxazol-3-yl)benzoic acid (CID 59828587) is 3-(5-methoxy-1,2-benzoxazol-3-yl)benzoic acid.
What is the SMILES notation for 3-(5-methoxy-1,2-benzoxazol-3-yl)benzoic acid?
The canonical SMILES for 3-(5-methoxy-1,2-benzoxazol-3-yl)benzoic acid is COc1ccc2onc(-c3cccc(C(=O)O)c3)c2c1.
What is the InChIKey of 3-(5-methoxy-1,2-benzoxazol-3-yl)benzoic acid?
The InChIKey is PTXXTSTVZRVFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO4/c1-19-11-5-6-13-12(8-11)14(16-20-13)9-3-2-4-10(7-9)15(17)18/h2-8H,1H3,(H,17,18).
What are the key properties of 3-(5-methoxy-1,2-benzoxazol-3-yl)benzoic acid?
3-(5-methoxy-1,2-benzoxazol-3-yl)benzoic acid has a molecular weight of 269.26 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methoxy-1,2-benzoxazol-3-yl)benzoic acid is sourced from PubChem (CID 59828587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).