methyl 4-(5-methyl-4-oxo-3-phenyl-[1,2]oxazolo[4,5-c]pyridin-6-yl)benzoate

C21H16N2O4 — CID 24983127

IUPACmethyl 4-(5-methyl-4-oxo-3-phenyl-[1,2]oxazolo[4,5-c]pyridin-6-yl)benzoate
SMILESCOC(=O)c1ccc(-c2cc3onc(-c4ccccc4)c3c(=O)n2C)cc1
InChIInChI=1S/C21H16N2O4/c1-23-16(13-8-10-15(11-9-13)21(25)26-2)12-17-18(20(23)24)19(22-27-17)14-6-4-3-5-7-14/h3-12H,1-2H3
InChIKeyIUFFVQQLFWTNOL-UHFFFAOYSA-N
MW360.37 g/mol
LogP3.65
Rot. Bonds3

About methyl 4-(5-methyl-4-oxo-3-phenyl-[1,2]oxazolo[4,5-c]pyridin-6-yl)benzoate

methyl 4-(5-methyl-4-oxo-3-phenyl-[1,2]oxazolo[4,5-c]pyridin-6-yl)benzoate (PubChem CID 24983127) has the molecular formula C21H16N2O4 and a molecular weight of 360.37 g/mol. Its IUPAC name is methyl 4-(5-methyl-4-oxo-3-phenyl-[1,2]oxazolo[4,5-c]pyridin-6-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(5-methyl-4-oxo-3-phenyl-[1,2]oxazolo[4,5-c]pyridin-6-yl)benzoate
PubChem CID24983127
Molecular FormulaC21H16N2O4
Molecular Weight360.37 g/mol
Exact Mass360.11
IUPAC Namemethyl 4-(5-methyl-4-oxo-3-phenyl-[1,2]oxazolo[4,5-c]pyridin-6-yl)benzoate
SMILESCOC(=O)c1ccc(-c2cc3onc(-c4ccccc4)c3c(=O)n2C)cc1
InChIInChI=1S/C21H16N2O4/c1-23-16(13-8-10-15(11-9-13)21(25)26-2)12-17-18(20(23)24)19(22-27-17)14-6-4-3-5-7-14/h3-12H,1-2H3
InChIKeyIUFFVQQLFWTNOL-UHFFFAOYSA-N
XLogP3.65
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-methyl-4-oxo-3-phenyl-[1,2]oxazolo[4,5-c]pyridin-6-yl)benzoate?
The IUPAC name of methyl 4-(5-methyl-4-oxo-3-phenyl-[1,2]oxazolo[4,5-c]pyridin-6-yl)benzoate (CID 24983127) is methyl 4-(5-methyl-4-oxo-3-phenyl-[1,2]oxazolo[4,5-c]pyridin-6-yl)benzoate.
What is the SMILES notation for methyl 4-(5-methyl-4-oxo-3-phenyl-[1,2]oxazolo[4,5-c]pyridin-6-yl)benzoate?
The canonical SMILES for methyl 4-(5-methyl-4-oxo-3-phenyl-[1,2]oxazolo[4,5-c]pyridin-6-yl)benzoate is COC(=O)c1ccc(-c2cc3onc(-c4ccccc4)c3c(=O)n2C)cc1.
What is the InChIKey of methyl 4-(5-methyl-4-oxo-3-phenyl-[1,2]oxazolo[4,5-c]pyridin-6-yl)benzoate?
The InChIKey is IUFFVQQLFWTNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O4/c1-23-16(13-8-10-15(11-9-13)21(25)26-2)12-17-18(20(23)24)19(22-27-17)14-6-4-3-5-7-14/h3-12H,1-2H3.
What are the key properties of methyl 4-(5-methyl-4-oxo-3-phenyl-[1,2]oxazolo[4,5-c]pyridin-6-yl)benzoate?
methyl 4-(5-methyl-4-oxo-3-phenyl-[1,2]oxazolo[4,5-c]pyridin-6-yl)benzoate has a molecular weight of 360.37 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-methyl-4-oxo-3-phenyl-[1,2]oxazolo[4,5-c]pyridin-6-yl)benzoate is sourced from PubChem (CID 24983127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).