2-[1-hydroxy-4,5-bis(phenylmethoxy)pyridin-1-ium-2-yl]-1,3-oxazole-4-carboxylic acid

C23H19N2O6+ — CID 140617274

IUPAC2-[1-hydroxy-4,5-bis(phenylmethoxy)pyridin-1-ium-2-yl]-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)c1coc(-c2cc(OCc3ccccc3)c(OCc3ccccc3)c[n+]2O)n1
InChIInChI=1S/C23H18N2O6/c26-23(27)18-15-31-22(24-18)19-11-20(29-13-16-7-3-1-4-8-16)21(12-25(19)28)30-14-17-9-5-2-6-10-17/h1-12,15H,13-14H2,(H-,24,26,27,28)/p+1
InChIKeyVGTAGARINLWZDG-UHFFFAOYSA-O
MW419.41 g/mol
LogP3.72
Rot. Bonds8

About 2-[1-hydroxy-4,5-bis(phenylmethoxy)pyridin-1-ium-2-yl]-1,3-oxazole-4-carboxylic acid

2-[1-hydroxy-4,5-bis(phenylmethoxy)pyridin-1-ium-2-yl]-1,3-oxazole-4-carboxylic acid (PubChem CID 140617274) has the molecular formula C23H19N2O6+ and a molecular weight of 419.41 g/mol. Its IUPAC name is 2-[1-hydroxy-4,5-bis(phenylmethoxy)pyridin-1-ium-2-yl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-hydroxy-4,5-bis(phenylmethoxy)pyridin-1-ium-2-yl]-1,3-oxazole-4-carboxylic acid
PubChem CID140617274
Molecular FormulaC23H19N2O6+
Molecular Weight419.41 g/mol
Exact Mass419.12
IUPAC Name2-[1-hydroxy-4,5-bis(phenylmethoxy)pyridin-1-ium-2-yl]-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)c1coc(-c2cc(OCc3ccccc3)c(OCc3ccccc3)c[n+]2O)n1
InChIInChI=1S/C23H18N2O6/c26-23(27)18-15-31-22(24-18)19-11-20(29-13-16-7-3-1-4-8-16)21(12-25(19)28)30-14-17-9-5-2-6-10-17/h1-12,15H,13-14H2,(H-,24,26,27,28)/p+1
InChIKeyVGTAGARINLWZDG-UHFFFAOYSA-O
XLogP3.72
TPSA105.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-hydroxy-4,5-bis(phenylmethoxy)pyridin-1-ium-2-yl]-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[1-hydroxy-4,5-bis(phenylmethoxy)pyridin-1-ium-2-yl]-1,3-oxazole-4-carboxylic acid (CID 140617274) is 2-[1-hydroxy-4,5-bis(phenylmethoxy)pyridin-1-ium-2-yl]-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-hydroxy-4,5-bis(phenylmethoxy)pyridin-1-ium-2-yl]-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[1-hydroxy-4,5-bis(phenylmethoxy)pyridin-1-ium-2-yl]-1,3-oxazole-4-carboxylic acid is O=C(O)c1coc(-c2cc(OCc3ccccc3)c(OCc3ccccc3)c[n+]2O)n1.
What is the InChIKey of 2-[1-hydroxy-4,5-bis(phenylmethoxy)pyridin-1-ium-2-yl]-1,3-oxazole-4-carboxylic acid?
The InChIKey is VGTAGARINLWZDG-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H18N2O6/c26-23(27)18-15-31-22(24-18)19-11-20(29-13-16-7-3-1-4-8-16)21(12-25(19)28)30-14-17-9-5-2-6-10-17/h1-12,15H,13-14H2,(H-,24,26,27,28)/p+1.
What are the key properties of 2-[1-hydroxy-4,5-bis(phenylmethoxy)pyridin-1-ium-2-yl]-1,3-oxazole-4-carboxylic acid?
2-[1-hydroxy-4,5-bis(phenylmethoxy)pyridin-1-ium-2-yl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 419.41 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-hydroxy-4,5-bis(phenylmethoxy)pyridin-1-ium-2-yl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 140617274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).