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

C21H16Cl2N2O2 — CID 16736926

IUPAC7-(2,3-dichlorophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-6-yn-1-one
SMILESO=C(CCCCC#Cc1cccc(Cl)c1Cl)c1ncc(-c2ccccn2)o1
InChIInChI=1S/C21H16Cl2N2O2/c22-16-10-7-9-15(20(16)23)8-3-1-2-4-12-18(26)21-25-14-19(27-21)17-11-5-6-13-24-17/h5-7,9-11,13-14H,1-2,4,12H2
InChIKeyZEPVJRJXIBZCCM-UHFFFAOYSA-N
MW399.28 g/mol
LogP5.84
Rot. Bonds6

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

7-(2,3-dichlorophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-6-yn-1-one (PubChem CID 16736926) has the molecular formula C21H16Cl2N2O2 and a molecular weight of 399.28 g/mol. Its IUPAC name is 7-(2,3-dichlorophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-6-yn-1-one.

Molecular Properties

Compound Name7-(2,3-dichlorophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-6-yn-1-one
PubChem CID16736926
Molecular FormulaC21H16Cl2N2O2
Molecular Weight399.28 g/mol
Exact Mass398.06
IUPAC Name7-(2,3-dichlorophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-6-yn-1-one
SMILESO=C(CCCCC#Cc1cccc(Cl)c1Cl)c1ncc(-c2ccccn2)o1
InChIInChI=1S/C21H16Cl2N2O2/c22-16-10-7-9-15(20(16)23)8-3-1-2-4-12-18(26)21-25-14-19(27-21)17-11-5-6-13-24-17/h5-7,9-11,13-14H,1-2,4,12H2
InChIKeyZEPVJRJXIBZCCM-UHFFFAOYSA-N
XLogP5.84
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.28
LogP ≤ 55.84
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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Frequently Asked Questions

What is the IUPAC name of 7-(2,3-dichlorophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-6-yn-1-one?
The IUPAC name of 7-(2,3-dichlorophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-6-yn-1-one (CID 16736926) is 7-(2,3-dichlorophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-6-yn-1-one.
What is the SMILES notation for 7-(2,3-dichlorophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-6-yn-1-one?
The canonical SMILES for 7-(2,3-dichlorophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-6-yn-1-one is O=C(CCCCC#Cc1cccc(Cl)c1Cl)c1ncc(-c2ccccn2)o1.
What is the InChIKey of 7-(2,3-dichlorophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-6-yn-1-one?
The InChIKey is ZEPVJRJXIBZCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N2O2/c22-16-10-7-9-15(20(16)23)8-3-1-2-4-12-18(26)21-25-14-19(27-21)17-11-5-6-13-24-17/h5-7,9-11,13-14H,1-2,4,12H2.
What are the key properties of 7-(2,3-dichlorophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-6-yn-1-one?
7-(2,3-dichlorophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-6-yn-1-one has a molecular weight of 399.28 g/mol, XLogP of 5.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,3-dichlorophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-6-yn-1-one is sourced from PubChem (CID 16736926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).