4-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptyl]benzoic acid

C22H22N2O4 — CID 16736446

IUPAC4-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptyl]benzoic acid
SMILESO=C(O)c1ccc(CCCCCCC(=O)c2ncc(-c3ccccn3)o2)cc1
InChIInChI=1S/C22H22N2O4/c25-19(21-24-15-20(28-21)18-8-5-6-14-23-18)9-4-2-1-3-7-16-10-12-17(13-11-16)22(26)27/h5-6,8,10-15H,1-4,7,9H2,(H,26,27)
InChIKeyZJRFBTKSQDZBGP-UHFFFAOYSA-N
MW378.43 g/mol
LogP4.81
Rot. Bonds10

About 4-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptyl]benzoic acid

4-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptyl]benzoic acid (PubChem CID 16736446) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 4-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptyl]benzoic acid.

Molecular Properties

Compound Name4-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptyl]benzoic acid
PubChem CID16736446
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name4-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptyl]benzoic acid
SMILESO=C(O)c1ccc(CCCCCCC(=O)c2ncc(-c3ccccn3)o2)cc1
InChIInChI=1S/C22H22N2O4/c25-19(21-24-15-20(28-21)18-8-5-6-14-23-18)9-4-2-1-3-7-16-10-12-17(13-11-16)22(26)27/h5-6,8,10-15H,1-4,7,9H2,(H,26,27)
InChIKeyZJRFBTKSQDZBGP-UHFFFAOYSA-N
XLogP4.81
TPSA93.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptyl]benzoic acid?
The IUPAC name of 4-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptyl]benzoic acid (CID 16736446) is 4-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptyl]benzoic acid.
What is the SMILES notation for 4-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptyl]benzoic acid?
The canonical SMILES for 4-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptyl]benzoic acid is O=C(O)c1ccc(CCCCCCC(=O)c2ncc(-c3ccccn3)o2)cc1.
What is the InChIKey of 4-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptyl]benzoic acid?
The InChIKey is ZJRFBTKSQDZBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c25-19(21-24-15-20(28-21)18-8-5-6-14-23-18)9-4-2-1-3-7-16-10-12-17(13-11-16)22(26)27/h5-6,8,10-15H,1-4,7,9H2,(H,26,27).
What are the key properties of 4-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptyl]benzoic acid?
4-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptyl]benzoic acid has a molecular weight of 378.43 g/mol, XLogP of 4.81, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptyl]benzoic acid is sourced from PubChem (CID 16736446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).