7-(2-chlorophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-6-yn-1-one

C21H17ClN2O2 — CID 16736428

IUPAC7-(2-chlorophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-6-yn-1-one
SMILESO=C(CCCCC#Cc1ccccc1Cl)c1ncc(-c2ccccn2)o1
InChIInChI=1S/C21H17ClN2O2/c22-17-11-6-5-10-16(17)9-3-1-2-4-13-19(25)21-24-15-20(26-21)18-12-7-8-14-23-18/h5-8,10-12,14-15H,1-2,4,13H2
InChIKeyJBBDNZYASTVJES-UHFFFAOYSA-N
MW364.83 g/mol
LogP5.18
Rot. Bonds6

About 7-(2-chlorophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-6-yn-1-one

7-(2-chlorophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-6-yn-1-one (PubChem CID 16736428) has the molecular formula C21H17ClN2O2 and a molecular weight of 364.83 g/mol. Its IUPAC name is 7-(2-chlorophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-6-yn-1-one.

Molecular Properties

Compound Name7-(2-chlorophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-6-yn-1-one
PubChem CID16736428
Molecular FormulaC21H17ClN2O2
Molecular Weight364.83 g/mol
Exact Mass364.10
IUPAC Name7-(2-chlorophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-6-yn-1-one
SMILESO=C(CCCCC#Cc1ccccc1Cl)c1ncc(-c2ccccn2)o1
InChIInChI=1S/C21H17ClN2O2/c22-17-11-6-5-10-16(17)9-3-1-2-4-13-19(25)21-24-15-20(26-21)18-12-7-8-14-23-18/h5-8,10-12,14-15H,1-2,4,13H2
InChIKeyJBBDNZYASTVJES-UHFFFAOYSA-N
XLogP5.18
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.83
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

OL-135
CID 10427006
1-[5-(Pyridin-2-yl)-1,3-oxazol-2-yl]-7-[3-(trifluoromethyl)phenyl]heptan-1-one
CID 16735158
1-Oxo-1-[5-(2-pyridyl)oxazol-2-yl]-3-(4-(benzyloxy)phenyl)propane
CID 16735159
7-(2,3-Dichlorophenyl)-1-[5-(pyridin-2-yl)-1,3-oxazol-2-yl]heptan-1-one
CID 16735549
Methyl 2-{7-oxo-7-[5-(pyridin-2-yl)-1,3-oxazol-2-yl]heptyl}benzoate
CID 16736221
3-(4-(Phenoxymethyl)phenyl)-1-(5-(pyridin-2-yl)oxazol-2-yl)propan-1-one
CID 16736226
1-Oxo-1-[5-(2-pyridyl)oxazol-2-yl]-7-(3-chlorophenyl)heptane
CID 16736447
3-(4-Phenylphenyl)-1-[5-(pyridin-2-yl)-1,3-oxazol-2-yl]propan-1-one
CID 16737951
2-(2-Chlorophenyl)-5-phenyl-1,3-oxazole
CID 259756
Pyridine, 4-(5-phenyl-2-oxazolyl)-
CID 156519
2-(4-Chlorophenyl)-5-phenyl-1,3-oxazole
CID 259758
6-[2-(7-Phenylheptanoyl)-1,3-oxazol-5-yl]pyridine-2-carboxylic acid
CID 16110715

Frequently Asked Questions

What is the IUPAC name of 7-(2-chlorophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-6-yn-1-one?
The IUPAC name of 7-(2-chlorophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-6-yn-1-one (CID 16736428) is 7-(2-chlorophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-6-yn-1-one.
What is the SMILES notation for 7-(2-chlorophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-6-yn-1-one?
The canonical SMILES for 7-(2-chlorophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-6-yn-1-one is O=C(CCCCC#Cc1ccccc1Cl)c1ncc(-c2ccccn2)o1.
What is the InChIKey of 7-(2-chlorophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-6-yn-1-one?
The InChIKey is JBBDNZYASTVJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O2/c22-17-11-6-5-10-16(17)9-3-1-2-4-13-19(25)21-24-15-20(26-21)18-12-7-8-14-23-18/h5-8,10-12,14-15H,1-2,4,13H2.
What are the key properties of 7-(2-chlorophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-6-yn-1-one?
7-(2-chlorophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-6-yn-1-one has a molecular weight of 364.83 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chlorophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-6-yn-1-one is sourced from PubChem (CID 16736428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).