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

C22H24N2O3 — CID 16736437

IUPAC7-(3-methoxyphenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one
SMILESCOc1cccc(CCCCCCC(=O)c2ncc(-c3ccccn3)o2)c1
InChIInChI=1S/C22H24N2O3/c1-26-18-11-8-10-17(15-18)9-4-2-3-5-13-20(25)22-24-16-21(27-22)19-12-6-7-14-23-19/h6-8,10-12,14-16H,2-5,9,13H2,1H3
InChIKeyNWUNIVMFVYNPEW-UHFFFAOYSA-N
MW364.45 g/mol
LogP5.12
Rot. Bonds10

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

7-(3-methoxyphenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one (PubChem CID 16736437) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is 7-(3-methoxyphenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one.

Molecular Properties

Compound Name7-(3-methoxyphenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one
PubChem CID16736437
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name7-(3-methoxyphenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one
SMILESCOc1cccc(CCCCCCC(=O)c2ncc(-c3ccccn3)o2)c1
InChIInChI=1S/C22H24N2O3/c1-26-18-11-8-10-17(15-18)9-4-2-3-5-13-20(25)22-24-16-21(27-22)19-12-6-7-14-23-19/h6-8,10-12,14-16H,2-5,9,13H2,1H3
InChIKeyNWUNIVMFVYNPEW-UHFFFAOYSA-N
XLogP5.12
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.45
LogP ≤ 55.12
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 7-(3-methoxyphenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one?
The IUPAC name of 7-(3-methoxyphenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one (CID 16736437) is 7-(3-methoxyphenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one.
What is the SMILES notation for 7-(3-methoxyphenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one?
The canonical SMILES for 7-(3-methoxyphenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one is COc1cccc(CCCCCCC(=O)c2ncc(-c3ccccn3)o2)c1.
What is the InChIKey of 7-(3-methoxyphenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one?
The InChIKey is NWUNIVMFVYNPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-26-18-11-8-10-17(15-18)9-4-2-3-5-13-20(25)22-24-16-21(27-22)19-12-6-7-14-23-19/h6-8,10-12,14-16H,2-5,9,13H2,1H3.
What are the key properties of 7-(3-methoxyphenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one?
7-(3-methoxyphenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one has a molecular weight of 364.45 g/mol, XLogP of 5.12, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methoxyphenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one is sourced from PubChem (CID 16736437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).