[(2S)-1-oxo-1-phenylbutan-2-yl] 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate

C25H20N2O4 — CID 9172253

IUPAC[(2S)-1-oxo-1-phenylbutan-2-yl] 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
SMILESCC[C@H](OC(=O)c1cccc(-c2nnc(-c3ccccc3)o2)c1)C(=O)c1ccccc1
InChIInChI=1S/C25H20N2O4/c1-2-21(22(28)17-10-5-3-6-11-17)30-25(29)20-15-9-14-19(16-20)24-27-26-23(31-24)18-12-7-4-8-13-18/h3-16,21H,2H2,1H3/t21-/m0/s1
InChIKeyQJGZXYPVYWEOIT-NRFANRHFSA-N
MW412.45 g/mol
LogP5.22
Rot. Bonds7

About [(2S)-1-oxo-1-phenylbutan-2-yl] 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate

[(2S)-1-oxo-1-phenylbutan-2-yl] 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate (PubChem CID 9172253) has the molecular formula C25H20N2O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is [(2S)-1-oxo-1-phenylbutan-2-yl] 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-phenylbutan-2-yl] 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
PubChem CID9172253
Molecular FormulaC25H20N2O4
Molecular Weight412.45 g/mol
Exact Mass412.14
IUPAC Name[(2S)-1-oxo-1-phenylbutan-2-yl] 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
SMILESCC[C@H](OC(=O)c1cccc(-c2nnc(-c3ccccc3)o2)c1)C(=O)c1ccccc1
InChIInChI=1S/C25H20N2O4/c1-2-21(22(28)17-10-5-3-6-11-17)30-25(29)20-15-9-14-19(16-20)24-27-26-23(31-24)18-12-7-4-8-13-18/h3-16,21H,2H2,1H3/t21-/m0/s1
InChIKeyQJGZXYPVYWEOIT-NRFANRHFSA-N
XLogP5.22
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.45
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-oxo-1-phenylbutan-2-yl] 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate with MolForge

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Related Compounds

[(1R)-2-ethoxy-2-oxo-1-phenylethyl] 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
CID 27276566
(1-oxo-1-phenylbutan-2-yl) benzoate
CID 102496399
phenacyl 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
CID 7302224
(1-oxo-1-phenylpropan-2-yl) 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
CID 11837743
3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide
CID 174723007
(3-fluorophenyl)methyl 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
CID 2304267
(3-benzoylphenyl)methyl 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
CID 2301804
(4-bromophenyl)methyl 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
CID 2213747
(2-chlorophenyl)methyl 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
CID 7302228
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-methoxybenzoate
CID 18196876
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3-(dimethylamino)benzoate
CID 7593516
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-(methylsulfinylmethyl)benzoate
CID 46518871

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-phenylbutan-2-yl] 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate?
The IUPAC name of [(2S)-1-oxo-1-phenylbutan-2-yl] 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate (CID 9172253) is [(2S)-1-oxo-1-phenylbutan-2-yl] 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate.
What is the SMILES notation for [(2S)-1-oxo-1-phenylbutan-2-yl] 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate?
The canonical SMILES for [(2S)-1-oxo-1-phenylbutan-2-yl] 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate is CC[C@H](OC(=O)c1cccc(-c2nnc(-c3ccccc3)o2)c1)C(=O)c1ccccc1.
What is the InChIKey of [(2S)-1-oxo-1-phenylbutan-2-yl] 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate?
The InChIKey is QJGZXYPVYWEOIT-NRFANRHFSA-N. The full InChI is InChI=1S/C25H20N2O4/c1-2-21(22(28)17-10-5-3-6-11-17)30-25(29)20-15-9-14-19(16-20)24-27-26-23(31-24)18-12-7-4-8-13-18/h3-16,21H,2H2,1H3/t21-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-phenylbutan-2-yl] 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate?
[(2S)-1-oxo-1-phenylbutan-2-yl] 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate has a molecular weight of 412.45 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-phenylbutan-2-yl] 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate is sourced from PubChem (CID 9172253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).