ethyl 4-ethynyl-7-hydroxy-3-phenyl-[1,2]oxazolo[4,5-c]pyridine-6-carboxylate

C17H12N2O4 — CID 86648129

IUPACethyl 4-ethynyl-7-hydroxy-3-phenyl-[1,2]oxazolo[4,5-c]pyridine-6-carboxylate
SMILESC#Cc1nc(C(=O)OCC)c(O)c2onc(-c3ccccc3)c12
InChIInChI=1S/C17H12N2O4/c1-3-11-12-13(10-8-6-5-7-9-10)19-23-16(12)15(20)14(18-11)17(21)22-4-2/h1,5-9,20H,4H2,2H3
InChIKeyZOSGDFHBDSRBGI-UHFFFAOYSA-N
MW308.29 g/mol
LogP2.75
Rot. Bonds3

About ethyl 4-ethynyl-7-hydroxy-3-phenyl-[1,2]oxazolo[4,5-c]pyridine-6-carboxylate

ethyl 4-ethynyl-7-hydroxy-3-phenyl-[1,2]oxazolo[4,5-c]pyridine-6-carboxylate (PubChem CID 86648129) has the molecular formula C17H12N2O4 and a molecular weight of 308.29 g/mol. Its IUPAC name is ethyl 4-ethynyl-7-hydroxy-3-phenyl-[1,2]oxazolo[4,5-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-ethynyl-7-hydroxy-3-phenyl-[1,2]oxazolo[4,5-c]pyridine-6-carboxylate
PubChem CID86648129
Molecular FormulaC17H12N2O4
Molecular Weight308.29 g/mol
Exact Mass308.08
IUPAC Nameethyl 4-ethynyl-7-hydroxy-3-phenyl-[1,2]oxazolo[4,5-c]pyridine-6-carboxylate
SMILESC#Cc1nc(C(=O)OCC)c(O)c2onc(-c3ccccc3)c12
InChIInChI=1S/C17H12N2O4/c1-3-11-12-13(10-8-6-5-7-9-10)19-23-16(12)15(20)14(18-11)17(21)22-4-2/h1,5-9,20H,4H2,2H3
InChIKeyZOSGDFHBDSRBGI-UHFFFAOYSA-N
XLogP2.75
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-bromo-7-hydroxy-3-phenyl-[1,2]oxazolo[4,5-c]pyridine-6-carboxylate
CID 86648121
ethyl 3-chloro-4-hydroxy-7-phenyl-1H-pyrrolo[2,3-c]pyridine-5-carboxylate
CID 91276615
ethyl 5-methyl-1-(4-phenyl-1,2,5-oxadiazol-3-yl)triazole-4-carboxylate
CID 534110
ethyl 5-[bromo(difluoro)methyl]-3-phenyl-1,2-oxazole-4-carboxylate
CID 23236715
4-cyano-3-(4-fluorophenyl)-7-hydroxy-[1,2]oxazolo[4,5-c]pyridine-6-carboxylic acid
CID 123174719
ethyl 3-phenyl-1,2-oxazole-4-carboxylate
CID 871048
ethyl 3-methyl-4-phenyl-1,2-oxazole-5-carboxylate
CID 14957307
ethyl 4-phenylphthalazine-1-carboxylate
CID 102221733
triethyl 5-methyl-4-phenylpyridine-2,3,6-tricarboxylate
CID 14469073
2-[(4-hydroxy-3,7-diphenyl-[1,2]oxazolo[5,4-c]pyridine-5-carbonyl)amino]acetic acid
CID 135879571
ethyl 6,8-dimethyl-2-phenylimidazo[1,2-a]pyrazine-3-carboxylate
CID 137355753
ethyl 3-(4-chlorophenyl)-5-phenyl-1,2-oxazole-4-carboxylate
CID 131867124

Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethynyl-7-hydroxy-3-phenyl-[1,2]oxazolo[4,5-c]pyridine-6-carboxylate?
The IUPAC name of ethyl 4-ethynyl-7-hydroxy-3-phenyl-[1,2]oxazolo[4,5-c]pyridine-6-carboxylate (CID 86648129) is ethyl 4-ethynyl-7-hydroxy-3-phenyl-[1,2]oxazolo[4,5-c]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 4-ethynyl-7-hydroxy-3-phenyl-[1,2]oxazolo[4,5-c]pyridine-6-carboxylate?
The canonical SMILES for ethyl 4-ethynyl-7-hydroxy-3-phenyl-[1,2]oxazolo[4,5-c]pyridine-6-carboxylate is C#Cc1nc(C(=O)OCC)c(O)c2onc(-c3ccccc3)c12.
What is the InChIKey of ethyl 4-ethynyl-7-hydroxy-3-phenyl-[1,2]oxazolo[4,5-c]pyridine-6-carboxylate?
The InChIKey is ZOSGDFHBDSRBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O4/c1-3-11-12-13(10-8-6-5-7-9-10)19-23-16(12)15(20)14(18-11)17(21)22-4-2/h1,5-9,20H,4H2,2H3.
What are the key properties of ethyl 4-ethynyl-7-hydroxy-3-phenyl-[1,2]oxazolo[4,5-c]pyridine-6-carboxylate?
ethyl 4-ethynyl-7-hydroxy-3-phenyl-[1,2]oxazolo[4,5-c]pyridine-6-carboxylate has a molecular weight of 308.29 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethynyl-7-hydroxy-3-phenyl-[1,2]oxazolo[4,5-c]pyridine-6-carboxylate is sourced from PubChem (CID 86648129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).