2-O-benzyl 4-O,5-O-dimethyl 3-phenyl-3H-1,2-oxazole-2,4,5-tricarboxylate

C21H19NO7 — CID 135031743

IUPAC2-O-benzyl 4-O,5-O-dimethyl 3-phenyl-3H-1,2-oxazole-2,4,5-tricarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(c2ccccc2)N(C(=O)OCc2ccccc2)O1
InChIInChI=1S/C21H19NO7/c1-26-19(23)16-17(15-11-7-4-8-12-15)22(29-18(16)20(24)27-2)21(25)28-13-14-9-5-3-6-10-14/h3-12,17H,13H2,1-2H3
InChIKeyZSGVJIKGDGTUDG-UHFFFAOYSA-N
MW397.38 g/mol
LogP2.91
Rot. Bonds5

About 2-O-benzyl 4-O,5-O-dimethyl 3-phenyl-3H-1,2-oxazole-2,4,5-tricarboxylate

2-O-benzyl 4-O,5-O-dimethyl 3-phenyl-3H-1,2-oxazole-2,4,5-tricarboxylate (PubChem CID 135031743) has the molecular formula C21H19NO7 and a molecular weight of 397.38 g/mol. Its IUPAC name is 2-O-benzyl 4-O,5-O-dimethyl 3-phenyl-3H-1,2-oxazole-2,4,5-tricarboxylate.

Molecular Properties

Compound Name2-O-benzyl 4-O,5-O-dimethyl 3-phenyl-3H-1,2-oxazole-2,4,5-tricarboxylate
PubChem CID135031743
Molecular FormulaC21H19NO7
Molecular Weight397.38 g/mol
Exact Mass397.12
IUPAC Name2-O-benzyl 4-O,5-O-dimethyl 3-phenyl-3H-1,2-oxazole-2,4,5-tricarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(c2ccccc2)N(C(=O)OCc2ccccc2)O1
InChIInChI=1S/C21H19NO7/c1-26-19(23)16-17(15-11-7-4-8-12-15)22(29-18(16)20(24)27-2)21(25)28-13-14-9-5-3-6-10-14/h3-12,17H,13H2,1-2H3
InChIKeyZSGVJIKGDGTUDG-UHFFFAOYSA-N
XLogP2.91
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 4-O,5-O-dimethyl 3-phenyl-3H-1,2-oxazole-2,4,5-tricarboxylate?
The IUPAC name of 2-O-benzyl 4-O,5-O-dimethyl 3-phenyl-3H-1,2-oxazole-2,4,5-tricarboxylate (CID 135031743) is 2-O-benzyl 4-O,5-O-dimethyl 3-phenyl-3H-1,2-oxazole-2,4,5-tricarboxylate.
What is the SMILES notation for 2-O-benzyl 4-O,5-O-dimethyl 3-phenyl-3H-1,2-oxazole-2,4,5-tricarboxylate?
The canonical SMILES for 2-O-benzyl 4-O,5-O-dimethyl 3-phenyl-3H-1,2-oxazole-2,4,5-tricarboxylate is COC(=O)C1=C(C(=O)OC)C(c2ccccc2)N(C(=O)OCc2ccccc2)O1.
What is the InChIKey of 2-O-benzyl 4-O,5-O-dimethyl 3-phenyl-3H-1,2-oxazole-2,4,5-tricarboxylate?
The InChIKey is ZSGVJIKGDGTUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO7/c1-26-19(23)16-17(15-11-7-4-8-12-15)22(29-18(16)20(24)27-2)21(25)28-13-14-9-5-3-6-10-14/h3-12,17H,13H2,1-2H3.
What are the key properties of 2-O-benzyl 4-O,5-O-dimethyl 3-phenyl-3H-1,2-oxazole-2,4,5-tricarboxylate?
2-O-benzyl 4-O,5-O-dimethyl 3-phenyl-3H-1,2-oxazole-2,4,5-tricarboxylate has a molecular weight of 397.38 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 4-O,5-O-dimethyl 3-phenyl-3H-1,2-oxazole-2,4,5-tricarboxylate is sourced from PubChem (CID 135031743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).