diethyl 2-benzyl-3-phenyl-3H-1,2-oxazole-4,5-dicarboxylate

C22H23NO5 — CID 11603339

IUPACdiethyl 2-benzyl-3-phenyl-3H-1,2-oxazole-4,5-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C(c2ccccc2)N(Cc2ccccc2)O1
InChIInChI=1S/C22H23NO5/c1-3-26-21(24)18-19(17-13-9-6-10-14-17)23(15-16-11-7-5-8-12-16)28-20(18)22(25)27-4-2/h5-14,19H,3-4,15H2,1-2H3
InChIKeyWKHPWFJMXKLTPC-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.56
Rot. Bonds7

About diethyl 2-benzyl-3-phenyl-3H-1,2-oxazole-4,5-dicarboxylate

diethyl 2-benzyl-3-phenyl-3H-1,2-oxazole-4,5-dicarboxylate (PubChem CID 11603339) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is diethyl 2-benzyl-3-phenyl-3H-1,2-oxazole-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-benzyl-3-phenyl-3H-1,2-oxazole-4,5-dicarboxylate
PubChem CID11603339
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Namediethyl 2-benzyl-3-phenyl-3H-1,2-oxazole-4,5-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C(c2ccccc2)N(Cc2ccccc2)O1
InChIInChI=1S/C22H23NO5/c1-3-26-21(24)18-19(17-13-9-6-10-14-17)23(15-16-11-7-5-8-12-16)28-20(18)22(25)27-4-2/h5-14,19H,3-4,15H2,1-2H3
InChIKeyWKHPWFJMXKLTPC-UHFFFAOYSA-N
XLogP3.56
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-benzyl-3-phenyl-3H-1,2-oxazole-4,5-dicarboxylate?
The IUPAC name of diethyl 2-benzyl-3-phenyl-3H-1,2-oxazole-4,5-dicarboxylate (CID 11603339) is diethyl 2-benzyl-3-phenyl-3H-1,2-oxazole-4,5-dicarboxylate.
What is the SMILES notation for diethyl 2-benzyl-3-phenyl-3H-1,2-oxazole-4,5-dicarboxylate?
The canonical SMILES for diethyl 2-benzyl-3-phenyl-3H-1,2-oxazole-4,5-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)C(c2ccccc2)N(Cc2ccccc2)O1.
What is the InChIKey of diethyl 2-benzyl-3-phenyl-3H-1,2-oxazole-4,5-dicarboxylate?
The InChIKey is WKHPWFJMXKLTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5/c1-3-26-21(24)18-19(17-13-9-6-10-14-17)23(15-16-11-7-5-8-12-16)28-20(18)22(25)27-4-2/h5-14,19H,3-4,15H2,1-2H3.
What are the key properties of diethyl 2-benzyl-3-phenyl-3H-1,2-oxazole-4,5-dicarboxylate?
diethyl 2-benzyl-3-phenyl-3H-1,2-oxazole-4,5-dicarboxylate has a molecular weight of 381.43 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-benzyl-3-phenyl-3H-1,2-oxazole-4,5-dicarboxylate is sourced from PubChem (CID 11603339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).