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

C21H22N2O3 — CID 16737798

IUPAC2-hydroxy-7-phenyl-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one
SMILESO=C(c1ncc(-c2ccccn2)o1)C(O)CCCCCc1ccccc1
InChIInChI=1S/C21H22N2O3/c24-18(13-6-2-5-11-16-9-3-1-4-10-16)20(25)21-23-15-19(26-21)17-12-7-8-14-22-17/h1,3-4,7-10,12,14-15,18,24H,2,5-6,11,13H2
InChIKeyYYGNRTYZROVQPW-UHFFFAOYSA-N
MW350.42 g/mol
LogP4.08
Rot. Bonds9

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

2-hydroxy-7-phenyl-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one (PubChem CID 16737798) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-hydroxy-7-phenyl-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one.

Molecular Properties

Compound Name2-hydroxy-7-phenyl-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one
PubChem CID16737798
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name2-hydroxy-7-phenyl-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one
SMILESO=C(c1ncc(-c2ccccn2)o1)C(O)CCCCCc1ccccc1
InChIInChI=1S/C21H22N2O3/c24-18(13-6-2-5-11-16-9-3-1-4-10-16)20(25)21-23-15-19(26-21)17-12-7-8-14-22-17/h1,3-4,7-10,12,14-15,18,24H,2,5-6,11,13H2
InChIKeyYYGNRTYZROVQPW-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 2-hydroxy-7-phenyl-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one?
The IUPAC name of 2-hydroxy-7-phenyl-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one (CID 16737798) is 2-hydroxy-7-phenyl-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one.
What is the SMILES notation for 2-hydroxy-7-phenyl-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one?
The canonical SMILES for 2-hydroxy-7-phenyl-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one is O=C(c1ncc(-c2ccccn2)o1)C(O)CCCCCc1ccccc1.
What is the InChIKey of 2-hydroxy-7-phenyl-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one?
The InChIKey is YYGNRTYZROVQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c24-18(13-6-2-5-11-16-9-3-1-4-10-16)20(25)21-23-15-19(26-21)17-12-7-8-14-22-17/h1,3-4,7-10,12,14-15,18,24H,2,5-6,11,13H2.
What are the key properties of 2-hydroxy-7-phenyl-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one?
2-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 2-hydroxy-7-phenyl-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one is sourced from PubChem (CID 16737798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).