2-(4-carboxy-2-pyridinyl)-6-[4-[(E)-2-(1,3-oxazol-2-yl)ethenyl]-2-pyridinyl]pyridine-4-carboxylic acid

C22H14N4O5 — CID 126729558

IUPAC2-(4-carboxy-2-pyridinyl)-6-[4-[(E)-2-(1,3-oxazol-2-yl)ethenyl]-2-pyridinyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(/C=C/c4ncco4)ccn3)n2)c1
InChIInChI=1S/C22H14N4O5/c27-21(28)14-4-6-24-17(10-14)19-12-15(22(29)30)11-18(26-19)16-9-13(3-5-23-16)1-2-20-25-7-8-31-20/h1-12H,(H,27,28)(H,29,30)/b2-1+
InChIKeySUNKMTYPQQWTHW-OWOJBTEDSA-N
MW414.38 g/mol
LogP3.76
Rot. Bonds6

About 2-(4-carboxy-2-pyridinyl)-6-[4-[(E)-2-(1,3-oxazol-2-yl)ethenyl]-2-pyridinyl]pyridine-4-carboxylic acid

2-(4-carboxy-2-pyridinyl)-6-[4-[(E)-2-(1,3-oxazol-2-yl)ethenyl]-2-pyridinyl]pyridine-4-carboxylic acid (PubChem CID 126729558) has the molecular formula C22H14N4O5 and a molecular weight of 414.38 g/mol. Its IUPAC name is 2-(4-carboxy-2-pyridinyl)-6-[4-[(E)-2-(1,3-oxazol-2-yl)ethenyl]-2-pyridinyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-carboxy-2-pyridinyl)-6-[4-[(E)-2-(1,3-oxazol-2-yl)ethenyl]-2-pyridinyl]pyridine-4-carboxylic acid
PubChem CID126729558
Molecular FormulaC22H14N4O5
Molecular Weight414.38 g/mol
Exact Mass414.10
IUPAC Name2-(4-carboxy-2-pyridinyl)-6-[4-[(E)-2-(1,3-oxazol-2-yl)ethenyl]-2-pyridinyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(/C=C/c4ncco4)ccn3)n2)c1
InChIInChI=1S/C22H14N4O5/c27-21(28)14-4-6-24-17(10-14)19-12-15(22(29)30)11-18(26-19)16-9-13(3-5-23-16)1-2-20-25-7-8-31-20/h1-12H,(H,27,28)(H,29,30)/b2-1+
InChIKeySUNKMTYPQQWTHW-OWOJBTEDSA-N
XLogP3.76
TPSA139.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-[4-[(E)-2-(1,3-oxazol-2-yl)ethenyl]-2-pyridinyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-[4-[(E)-2-(1,3-oxazol-2-yl)ethenyl]-2-pyridinyl]pyridine-4-carboxylic acid (CID 126729558) is 2-(4-carboxy-2-pyridinyl)-6-[4-[(E)-2-(1,3-oxazol-2-yl)ethenyl]-2-pyridinyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-(4-carboxy-2-pyridinyl)-6-[4-[(E)-2-(1,3-oxazol-2-yl)ethenyl]-2-pyridinyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-(4-carboxy-2-pyridinyl)-6-[4-[(E)-2-(1,3-oxazol-2-yl)ethenyl]-2-pyridinyl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(/C=C/c4ncco4)ccn3)n2)c1.
What is the InChIKey of 2-(4-carboxy-2-pyridinyl)-6-[4-[(E)-2-(1,3-oxazol-2-yl)ethenyl]-2-pyridinyl]pyridine-4-carboxylic acid?
The InChIKey is SUNKMTYPQQWTHW-OWOJBTEDSA-N. The full InChI is InChI=1S/C22H14N4O5/c27-21(28)14-4-6-24-17(10-14)19-12-15(22(29)30)11-18(26-19)16-9-13(3-5-23-16)1-2-20-25-7-8-31-20/h1-12H,(H,27,28)(H,29,30)/b2-1+.
What are the key properties of 2-(4-carboxy-2-pyridinyl)-6-[4-[(E)-2-(1,3-oxazol-2-yl)ethenyl]-2-pyridinyl]pyridine-4-carboxylic acid?
2-(4-carboxy-2-pyridinyl)-6-[4-[(E)-2-(1,3-oxazol-2-yl)ethenyl]-2-pyridinyl]pyridine-4-carboxylic acid has a molecular weight of 414.38 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carboxy-2-pyridinyl)-6-[4-[(E)-2-(1,3-oxazol-2-yl)ethenyl]-2-pyridinyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 126729558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).