methyl 3-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-1-ynyl]benzoate

C23H20N2O4 — CID 16736427

IUPACmethyl 3-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-1-ynyl]benzoate
SMILESCOC(=O)c1cccc(C#CCCCCC(=O)c2ncc(-c3ccccn3)o2)c1
InChIInChI=1S/C23H20N2O4/c1-28-23(27)18-11-8-10-17(15-18)9-4-2-3-5-13-20(26)22-25-16-21(29-22)19-12-6-7-14-24-19/h6-8,10-12,14-16H,2-3,5,13H2,1H3
InChIKeyNELYRIUOURRYFN-UHFFFAOYSA-N
MW388.42 g/mol
LogP4.32
Rot. Bonds7

About methyl 3-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-1-ynyl]benzoate

methyl 3-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-1-ynyl]benzoate (PubChem CID 16736427) has the molecular formula C23H20N2O4 and a molecular weight of 388.42 g/mol. Its IUPAC name is methyl 3-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-1-ynyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-1-ynyl]benzoate
PubChem CID16736427
Molecular FormulaC23H20N2O4
Molecular Weight388.42 g/mol
Exact Mass388.14
IUPAC Namemethyl 3-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-1-ynyl]benzoate
SMILESCOC(=O)c1cccc(C#CCCCCC(=O)c2ncc(-c3ccccn3)o2)c1
InChIInChI=1S/C23H20N2O4/c1-28-23(27)18-11-8-10-17(15-18)9-4-2-3-5-13-20(26)22-25-16-21(29-22)19-12-6-7-14-24-19/h6-8,10-12,14-16H,2-3,5,13H2,1H3
InChIKeyNELYRIUOURRYFN-UHFFFAOYSA-N
XLogP4.32
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 methyl 3-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-1-ynyl]benzoate?
The IUPAC name of methyl 3-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-1-ynyl]benzoate (CID 16736427) is methyl 3-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-1-ynyl]benzoate.
What is the SMILES notation for methyl 3-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-1-ynyl]benzoate?
The canonical SMILES for methyl 3-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-1-ynyl]benzoate is COC(=O)c1cccc(C#CCCCCC(=O)c2ncc(-c3ccccn3)o2)c1.
What is the InChIKey of methyl 3-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-1-ynyl]benzoate?
The InChIKey is NELYRIUOURRYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4/c1-28-23(27)18-11-8-10-17(15-18)9-4-2-3-5-13-20(26)22-25-16-21(29-22)19-12-6-7-14-24-19/h6-8,10-12,14-16H,2-3,5,13H2,1H3.
What are the key properties of methyl 3-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-1-ynyl]benzoate?
methyl 3-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-1-ynyl]benzoate has a molecular weight of 388.42 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-1-ynyl]benzoate is sourced from PubChem (CID 16736427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).