4-(2-phenylethoxy)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)butan-1-one

C20H20N2O3 — CID 16736014

IUPAC4-(2-phenylethoxy)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)butan-1-one
SMILESO=C(CCCOCCc1ccccc1)c1ncc(-c2ccccn2)o1
InChIInChI=1S/C20H20N2O3/c23-18(10-6-13-24-14-11-16-7-2-1-3-8-16)20-22-15-19(25-20)17-9-4-5-12-21-17/h1-5,7-9,12,15H,6,10-11,13-14H2
InChIKeyWNHIDPJHYZFKBE-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.96
Rot. Bonds9

About 4-(2-phenylethoxy)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)butan-1-one

4-(2-phenylethoxy)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)butan-1-one (PubChem CID 16736014) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is 4-(2-phenylethoxy)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)butan-1-one.

Molecular Properties

Compound Name4-(2-phenylethoxy)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)butan-1-one
PubChem CID16736014
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name4-(2-phenylethoxy)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)butan-1-one
SMILESO=C(CCCOCCc1ccccc1)c1ncc(-c2ccccn2)o1
InChIInChI=1S/C20H20N2O3/c23-18(10-6-13-24-14-11-16-7-2-1-3-8-16)20-22-15-19(25-20)17-9-4-5-12-21-17/h1-5,7-9,12,15H,6,10-11,13-14H2
InChIKeyWNHIDPJHYZFKBE-UHFFFAOYSA-N
XLogP3.96
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.96
H-Bond Donors ≤ 50
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-(2-phenylethoxy)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)butan-1-one?
The IUPAC name of 4-(2-phenylethoxy)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)butan-1-one (CID 16736014) is 4-(2-phenylethoxy)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)butan-1-one.
What is the SMILES notation for 4-(2-phenylethoxy)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)butan-1-one?
The canonical SMILES for 4-(2-phenylethoxy)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)butan-1-one is O=C(CCCOCCc1ccccc1)c1ncc(-c2ccccn2)o1.
What is the InChIKey of 4-(2-phenylethoxy)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)butan-1-one?
The InChIKey is WNHIDPJHYZFKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c23-18(10-6-13-24-14-11-16-7-2-1-3-8-16)20-22-15-19(25-20)17-9-4-5-12-21-17/h1-5,7-9,12,15H,6,10-11,13-14H2.
What are the key properties of 4-(2-phenylethoxy)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)butan-1-one?
4-(2-phenylethoxy)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)butan-1-one has a molecular weight of 336.39 g/mol, XLogP of 3.96, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylethoxy)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)butan-1-one is sourced from PubChem (CID 16736014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).