methyl 7-hydroxy-2-phenyl-4-(2-phenylethynyl)-[1,3]oxazolo[4,5-c]pyridine-6-carboxylate

C22H14N2O4 — CID 67530487

IUPACmethyl 7-hydroxy-2-phenyl-4-(2-phenylethynyl)-[1,3]oxazolo[4,5-c]pyridine-6-carboxylate
SMILESCOC(=O)c1nc(C#Cc2ccccc2)c2nc(-c3ccccc3)oc2c1O
InChIInChI=1S/C22H14N2O4/c1-27-22(26)18-19(25)20-17(24-21(28-20)15-10-6-3-7-11-15)16(23-18)13-12-14-8-4-2-5-9-14/h2-11,25H,1H3
InChIKeyOFMALRQVIAFYBT-UHFFFAOYSA-N
MW370.36 g/mol
LogP3.78
Rot. Bonds2

About methyl 7-hydroxy-2-phenyl-4-(2-phenylethynyl)-[1,3]oxazolo[4,5-c]pyridine-6-carboxylate

methyl 7-hydroxy-2-phenyl-4-(2-phenylethynyl)-[1,3]oxazolo[4,5-c]pyridine-6-carboxylate (PubChem CID 67530487) has the molecular formula C22H14N2O4 and a molecular weight of 370.36 g/mol. Its IUPAC name is methyl 7-hydroxy-2-phenyl-4-(2-phenylethynyl)-[1,3]oxazolo[4,5-c]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 7-hydroxy-2-phenyl-4-(2-phenylethynyl)-[1,3]oxazolo[4,5-c]pyridine-6-carboxylate
PubChem CID67530487
Molecular FormulaC22H14N2O4
Molecular Weight370.36 g/mol
Exact Mass370.10
IUPAC Namemethyl 7-hydroxy-2-phenyl-4-(2-phenylethynyl)-[1,3]oxazolo[4,5-c]pyridine-6-carboxylate
SMILESCOC(=O)c1nc(C#Cc2ccccc2)c2nc(-c3ccccc3)oc2c1O
InChIInChI=1S/C22H14N2O4/c1-27-22(26)18-19(25)20-17(24-21(28-20)15-10-6-3-7-11-15)16(23-18)13-12-14-8-4-2-5-9-14/h2-11,25H,1H3
InChIKeyOFMALRQVIAFYBT-UHFFFAOYSA-N
XLogP3.78
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 7-hydroxy-2-phenyl-4-(2-phenylethynyl)-[1,3]oxazolo[4,5-c]pyridine-6-carboxylate with MolForge

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Related Compounds

methyl 2-phenyl-5-propan-2-yl-1,3-oxazole-4-carboxylate
CID 58874245
methyl 4-hydroxy-7-methyl-2-phenylfuro[2,3-c]pyridine-5-carboxylate
CID 156693356
methyl 5-chloro-2-phenyl-1H-imidazole-4-carboxylate
CID 69111578
methyl 7-chloro-2-phenyl-[1,3]oxazolo[5,4-f]quinoline-9-carboxylate
CID 88850339
methyl 7-hydroxy-3-phenylfuro[3,2-c]pyridine-6-carboxylate
CID 66971768
methyl 2-phenyl-5-[2-(2,2,2-trifluoroacetyl)hydrazinyl]-1,3-oxazole-4-carboxylate
CID 39868678
methyl 2-hydroxy-4-(2-phenylethynyl)benzoate
CID 90333703
methyl 5-hydroxy-8-methyl-2-phenyl-1,7-naphthyridine-6-carboxylate
CID 140866878
(4-methoxycarbonyl-5-methylfuran-2-yl)methyl 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 7726770
dimethyl 2-(4-bromophenyl)-1,3-oxazole-4,5-dicarboxylate
CID 102953674
methyl 2-(4-nitrophenyl)-1,3-benzoxazole-7-carboxylate
CID 12000588
4,8-dichloro-2,6-diphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole
CID 134923956

Frequently Asked Questions

What is the IUPAC name of methyl 7-hydroxy-2-phenyl-4-(2-phenylethynyl)-[1,3]oxazolo[4,5-c]pyridine-6-carboxylate?
The IUPAC name of methyl 7-hydroxy-2-phenyl-4-(2-phenylethynyl)-[1,3]oxazolo[4,5-c]pyridine-6-carboxylate (CID 67530487) is methyl 7-hydroxy-2-phenyl-4-(2-phenylethynyl)-[1,3]oxazolo[4,5-c]pyridine-6-carboxylate.
What is the SMILES notation for methyl 7-hydroxy-2-phenyl-4-(2-phenylethynyl)-[1,3]oxazolo[4,5-c]pyridine-6-carboxylate?
The canonical SMILES for methyl 7-hydroxy-2-phenyl-4-(2-phenylethynyl)-[1,3]oxazolo[4,5-c]pyridine-6-carboxylate is COC(=O)c1nc(C#Cc2ccccc2)c2nc(-c3ccccc3)oc2c1O.
What is the InChIKey of methyl 7-hydroxy-2-phenyl-4-(2-phenylethynyl)-[1,3]oxazolo[4,5-c]pyridine-6-carboxylate?
The InChIKey is OFMALRQVIAFYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2O4/c1-27-22(26)18-19(25)20-17(24-21(28-20)15-10-6-3-7-11-15)16(23-18)13-12-14-8-4-2-5-9-14/h2-11,25H,1H3.
What are the key properties of methyl 7-hydroxy-2-phenyl-4-(2-phenylethynyl)-[1,3]oxazolo[4,5-c]pyridine-6-carboxylate?
methyl 7-hydroxy-2-phenyl-4-(2-phenylethynyl)-[1,3]oxazolo[4,5-c]pyridine-6-carboxylate has a molecular weight of 370.36 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-hydroxy-2-phenyl-4-(2-phenylethynyl)-[1,3]oxazolo[4,5-c]pyridine-6-carboxylate is sourced from PubChem (CID 67530487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).