3-hydroxy-7-phenyl-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one

C21H22N2O3 — CID 16735839

IUPAC3-hydroxy-7-phenyl-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one
SMILESO=C(CC(O)CCCCc1ccccc1)c1ncc(-c2ccccn2)o1
InChIInChI=1S/C21H22N2O3/c24-17(11-5-4-10-16-8-2-1-3-9-16)14-19(25)21-23-15-20(26-21)18-12-6-7-13-22-18/h1-3,6-9,12-13,15,17,24H,4-5,10-11,14H2
InChIKeyWINBMHQQBYBMDV-UHFFFAOYSA-N
MW350.42 g/mol
LogP4.08
Rot. Bonds9

About 3-hydroxy-7-phenyl-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one

3-hydroxy-7-phenyl-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one (PubChem CID 16735839) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 3-hydroxy-7-phenyl-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one.

Molecular Properties

Compound Name3-hydroxy-7-phenyl-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one
PubChem CID16735839
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name3-hydroxy-7-phenyl-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one
SMILESO=C(CC(O)CCCCc1ccccc1)c1ncc(-c2ccccn2)o1
InChIInChI=1S/C21H22N2O3/c24-17(11-5-4-10-16-8-2-1-3-9-16)14-19(25)21-23-15-20(26-21)18-12-6-7-13-22-18/h1-3,6-9,12-13,15,17,24H,4-5,10-11,14H2
InChIKeyWINBMHQQBYBMDV-UHFFFAOYSA-N
XLogP4.08
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.08
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-hydroxy-7-phenyl-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one?
The IUPAC name of 3-hydroxy-7-phenyl-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one (CID 16735839) is 3-hydroxy-7-phenyl-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one.
What is the SMILES notation for 3-hydroxy-7-phenyl-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one?
The canonical SMILES for 3-hydroxy-7-phenyl-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one is O=C(CC(O)CCCCc1ccccc1)c1ncc(-c2ccccn2)o1.
What is the InChIKey of 3-hydroxy-7-phenyl-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one?
The InChIKey is WINBMHQQBYBMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c24-17(11-5-4-10-16-8-2-1-3-9-16)14-19(25)21-23-15-20(26-21)18-12-6-7-13-22-18/h1-3,6-9,12-13,15,17,24H,4-5,10-11,14H2.
What are the key properties of 3-hydroxy-7-phenyl-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one?
3-hydroxy-7-phenyl-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one has a molecular weight of 350.42 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-7-phenyl-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one is sourced from PubChem (CID 16735839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).