methyl 4-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptyl]benzoate

C23H24N2O4 — CID 16736444

IUPACmethyl 4-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptyl]benzoate
SMILESCOC(=O)c1ccc(CCCCCCC(=O)c2ncc(-c3ccccn3)o2)cc1
InChIInChI=1S/C23H24N2O4/c1-28-23(27)18-13-11-17(12-14-18)8-4-2-3-5-10-20(26)22-25-16-21(29-22)19-9-6-7-15-24-19/h6-7,9,11-16H,2-5,8,10H2,1H3
InChIKeyDOQPJISTYSHXTI-UHFFFAOYSA-N
MW392.46 g/mol
LogP4.90
Rot. Bonds10

About methyl 4-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptyl]benzoate

methyl 4-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptyl]benzoate (PubChem CID 16736444) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is methyl 4-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptyl]benzoate
PubChem CID16736444
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Namemethyl 4-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptyl]benzoate
SMILESCOC(=O)c1ccc(CCCCCCC(=O)c2ncc(-c3ccccn3)o2)cc1
InChIInChI=1S/C23H24N2O4/c1-28-23(27)18-13-11-17(12-14-18)8-4-2-3-5-10-20(26)22-25-16-21(29-22)19-9-6-7-15-24-19/h6-7,9,11-16H,2-5,8,10H2,1H3
InChIKeyDOQPJISTYSHXTI-UHFFFAOYSA-N
XLogP4.90
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 methyl 4-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptyl]benzoate?
The IUPAC name of methyl 4-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptyl]benzoate (CID 16736444) is methyl 4-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptyl]benzoate.
What is the SMILES notation for methyl 4-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptyl]benzoate?
The canonical SMILES for methyl 4-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptyl]benzoate is COC(=O)c1ccc(CCCCCCC(=O)c2ncc(-c3ccccn3)o2)cc1.
What is the InChIKey of methyl 4-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptyl]benzoate?
The InChIKey is DOQPJISTYSHXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-28-23(27)18-13-11-17(12-14-18)8-4-2-3-5-10-20(26)22-25-16-21(29-22)19-9-6-7-15-24-19/h6-7,9,11-16H,2-5,8,10H2,1H3.
What are the key properties of methyl 4-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptyl]benzoate?
methyl 4-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptyl]benzoate has a molecular weight of 392.46 g/mol, XLogP of 4.90, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptyl]benzoate is sourced from PubChem (CID 16736444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).