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

C22H22N2O4 — CID 16737008

IUPAC3-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptyl]benzoic acid
SMILESO=C(O)c1cccc(CCCCCCC(=O)c2ncc(-c3ccccn3)o2)c1
InChIInChI=1S/C22H22N2O4/c25-19(21-24-15-20(28-21)18-11-5-6-13-23-18)12-4-2-1-3-8-16-9-7-10-17(14-16)22(26)27/h5-7,9-11,13-15H,1-4,8,12H2,(H,26,27)
InChIKeySQVFAGRJQCCLCB-UHFFFAOYSA-N
MW378.43 g/mol
LogP4.81
Rot. Bonds10

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

3-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptyl]benzoic acid (PubChem CID 16737008) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 3-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptyl]benzoic acid.

Molecular Properties

Compound Name3-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptyl]benzoic acid
PubChem CID16737008
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name3-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptyl]benzoic acid
SMILESO=C(O)c1cccc(CCCCCCC(=O)c2ncc(-c3ccccn3)o2)c1
InChIInChI=1S/C22H22N2O4/c25-19(21-24-15-20(28-21)18-11-5-6-13-23-18)12-4-2-1-3-8-16-9-7-10-17(14-16)22(26)27/h5-7,9-11,13-15H,1-4,8,12H2,(H,26,27)
InChIKeySQVFAGRJQCCLCB-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 3-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptyl]benzoic acid?
The IUPAC name of 3-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptyl]benzoic acid (CID 16737008) is 3-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptyl]benzoic acid.
What is the SMILES notation for 3-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptyl]benzoic acid?
The canonical SMILES for 3-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptyl]benzoic acid is O=C(O)c1cccc(CCCCCCC(=O)c2ncc(-c3ccccn3)o2)c1.
What is the InChIKey of 3-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptyl]benzoic acid?
The InChIKey is SQVFAGRJQCCLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c25-19(21-24-15-20(28-21)18-11-5-6-13-23-18)12-4-2-1-3-8-16-9-7-10-17(14-16)22(26)27/h5-7,9-11,13-15H,1-4,8,12H2,(H,26,27).
What are the key properties of 3-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptyl]benzoic acid?
3-[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 3-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptyl]benzoic acid is sourced from PubChem (CID 16737008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).