ethyl 4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]benzoate

C27H22N4O4 — CID 66579252

IUPACethyl 4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(-c3onc(C)c3Nc3nnc(-c4ccccc4)o3)cc2)cc1
InChIInChI=1S/C27H22N4O4/c1-3-33-26(32)22-15-11-19(12-16-22)18-9-13-20(14-10-18)24-23(17(2)31-35-24)28-27-30-29-25(34-27)21-7-5-4-6-8-21/h4-16H,3H2,1-2H3,(H,28,30)
InChIKeyRAYQGXYRELEAAT-UHFFFAOYSA-N
MW466.50 g/mol
LogP6.29
Rot. Bonds7

About ethyl 4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]benzoate

ethyl 4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]benzoate (PubChem CID 66579252) has the molecular formula C27H22N4O4 and a molecular weight of 466.50 g/mol. Its IUPAC name is ethyl 4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]benzoate
PubChem CID66579252
Molecular FormulaC27H22N4O4
Molecular Weight466.50 g/mol
Exact Mass466.16
IUPAC Nameethyl 4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(-c3onc(C)c3Nc3nnc(-c4ccccc4)o3)cc2)cc1
InChIInChI=1S/C27H22N4O4/c1-3-33-26(32)22-15-11-19(12-16-22)18-9-13-20(14-10-18)24-23(17(2)31-35-24)28-27-30-29-25(34-27)21-7-5-4-6-8-21/h4-16H,3H2,1-2H3,(H,28,30)
InChIKeyRAYQGXYRELEAAT-UHFFFAOYSA-N
XLogP6.29
TPSA103.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.50
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]benzoate?
The IUPAC name of ethyl 4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]benzoate (CID 66579252) is ethyl 4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]benzoate.
What is the SMILES notation for ethyl 4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]benzoate?
The canonical SMILES for ethyl 4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]benzoate is CCOC(=O)c1ccc(-c2ccc(-c3onc(C)c3Nc3nnc(-c4ccccc4)o3)cc2)cc1.
What is the InChIKey of ethyl 4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]benzoate?
The InChIKey is RAYQGXYRELEAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O4/c1-3-33-26(32)22-15-11-19(12-16-22)18-9-13-20(14-10-18)24-23(17(2)31-35-24)28-27-30-29-25(34-27)21-7-5-4-6-8-21/h4-16H,3H2,1-2H3,(H,28,30).
What are the key properties of ethyl 4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]benzoate?
ethyl 4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]benzoate has a molecular weight of 466.50 g/mol, XLogP of 6.29, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]benzoate is sourced from PubChem (CID 66579252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).