ethyl 3-[[3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoyl]oxymethyl]benzoate

C25H20N2O5 — CID 1249317

IUPACethyl 3-[[3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoyl]oxymethyl]benzoate
SMILESCCOC(=O)c1cccc(COC(=O)c2cccc(-c3nnc(-c4ccccc4)o3)c2)c1
InChIInChI=1S/C25H20N2O5/c1-2-30-24(28)20-12-6-8-17(14-20)16-31-25(29)21-13-7-11-19(15-21)23-27-26-22(32-23)18-9-4-3-5-10-18/h3-15H,2,16H2,1H3
InChIKeyDPCWUCIWTFNWGI-UHFFFAOYSA-N
MW428.44 g/mol
LogP4.94
Rot. Bonds7

About ethyl 3-[[3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoyl]oxymethyl]benzoate

ethyl 3-[[3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoyl]oxymethyl]benzoate (PubChem CID 1249317) has the molecular formula C25H20N2O5 and a molecular weight of 428.44 g/mol. Its IUPAC name is ethyl 3-[[3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoyl]oxymethyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[[3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoyl]oxymethyl]benzoate
PubChem CID1249317
Molecular FormulaC25H20N2O5
Molecular Weight428.44 g/mol
Exact Mass428.14
IUPAC Nameethyl 3-[[3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoyl]oxymethyl]benzoate
SMILESCCOC(=O)c1cccc(COC(=O)c2cccc(-c3nnc(-c4ccccc4)o3)c2)c1
InChIInChI=1S/C25H20N2O5/c1-2-30-24(28)20-12-6-8-17(14-20)16-31-25(29)21-13-7-11-19(15-21)23-27-26-22(32-23)18-9-4-3-5-10-18/h3-15H,2,16H2,1H3
InChIKeyDPCWUCIWTFNWGI-UHFFFAOYSA-N
XLogP4.94
TPSA91.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoyl]oxymethyl]benzoate?
The IUPAC name of ethyl 3-[[3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoyl]oxymethyl]benzoate (CID 1249317) is ethyl 3-[[3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoyl]oxymethyl]benzoate.
What is the SMILES notation for ethyl 3-[[3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoyl]oxymethyl]benzoate?
The canonical SMILES for ethyl 3-[[3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoyl]oxymethyl]benzoate is CCOC(=O)c1cccc(COC(=O)c2cccc(-c3nnc(-c4ccccc4)o3)c2)c1.
What is the InChIKey of ethyl 3-[[3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoyl]oxymethyl]benzoate?
The InChIKey is DPCWUCIWTFNWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O5/c1-2-30-24(28)20-12-6-8-17(14-20)16-31-25(29)21-13-7-11-19(15-21)23-27-26-22(32-23)18-9-4-3-5-10-18/h3-15H,2,16H2,1H3.
What are the key properties of ethyl 3-[[3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoyl]oxymethyl]benzoate?
ethyl 3-[[3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoyl]oxymethyl]benzoate has a molecular weight of 428.44 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoyl]oxymethyl]benzoate is sourced from PubChem (CID 1249317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).