7-phenyl-1-(4-pyridin-4-yl-1,3-oxazol-2-yl)heptan-1-one

C21H22N2O2 — CID 44554613

IUPAC7-phenyl-1-(4-pyridin-4-yl-1,3-oxazol-2-yl)heptan-1-one
SMILESO=C(CCCCCCc1ccccc1)c1nc(-c2ccncc2)co1
InChIInChI=1S/C21H22N2O2/c24-20(11-7-2-1-4-8-17-9-5-3-6-10-17)21-23-19(16-25-21)18-12-14-22-15-13-18/h3,5-6,9-10,12-16H,1-2,4,7-8,11H2
InChIKeyBOPKKKHUCAPEJT-UHFFFAOYSA-N
MW334.42 g/mol
LogP5.11
Rot. Bonds9

About 7-phenyl-1-(4-pyridin-4-yl-1,3-oxazol-2-yl)heptan-1-one

7-phenyl-1-(4-pyridin-4-yl-1,3-oxazol-2-yl)heptan-1-one (PubChem CID 44554613) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 7-phenyl-1-(4-pyridin-4-yl-1,3-oxazol-2-yl)heptan-1-one.

Molecular Properties

Compound Name7-phenyl-1-(4-pyridin-4-yl-1,3-oxazol-2-yl)heptan-1-one
PubChem CID44554613
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name7-phenyl-1-(4-pyridin-4-yl-1,3-oxazol-2-yl)heptan-1-one
SMILESO=C(CCCCCCc1ccccc1)c1nc(-c2ccncc2)co1
InChIInChI=1S/C21H22N2O2/c24-20(11-7-2-1-4-8-17-9-5-3-6-10-17)21-23-19(16-25-21)18-12-14-22-15-13-18/h3,5-6,9-10,12-16H,1-2,4,7-8,11H2
InChIKeyBOPKKKHUCAPEJT-UHFFFAOYSA-N
XLogP5.11
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.42
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 7-phenyl-1-(4-pyridin-4-yl-1,3-oxazol-2-yl)heptan-1-one?
The IUPAC name of 7-phenyl-1-(4-pyridin-4-yl-1,3-oxazol-2-yl)heptan-1-one (CID 44554613) is 7-phenyl-1-(4-pyridin-4-yl-1,3-oxazol-2-yl)heptan-1-one.
What is the SMILES notation for 7-phenyl-1-(4-pyridin-4-yl-1,3-oxazol-2-yl)heptan-1-one?
The canonical SMILES for 7-phenyl-1-(4-pyridin-4-yl-1,3-oxazol-2-yl)heptan-1-one is O=C(CCCCCCc1ccccc1)c1nc(-c2ccncc2)co1.
What is the InChIKey of 7-phenyl-1-(4-pyridin-4-yl-1,3-oxazol-2-yl)heptan-1-one?
The InChIKey is BOPKKKHUCAPEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c24-20(11-7-2-1-4-8-17-9-5-3-6-10-17)21-23-19(16-25-21)18-12-14-22-15-13-18/h3,5-6,9-10,12-16H,1-2,4,7-8,11H2.
What are the key properties of 7-phenyl-1-(4-pyridin-4-yl-1,3-oxazol-2-yl)heptan-1-one?
7-phenyl-1-(4-pyridin-4-yl-1,3-oxazol-2-yl)heptan-1-one has a molecular weight of 334.42 g/mol, XLogP of 5.11, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenyl-1-(4-pyridin-4-yl-1,3-oxazol-2-yl)heptan-1-one is sourced from PubChem (CID 44554613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).