[2-(4-bromophenyl)-2-oxoethyl] 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate

C23H15BrN2O4 — CID 1277161

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
SMILESO=C(COC(=O)c1ccc(-c2nnc(-c3ccccc3)o2)cc1)c1ccc(Br)cc1
InChIInChI=1S/C23H15BrN2O4/c24-19-12-10-15(11-13-19)20(27)14-29-23(28)18-8-6-17(7-9-18)22-26-25-21(30-22)16-4-2-1-3-5-16/h1-13H,14H2
InChIKeyQNFNJEFHODJGHM-UHFFFAOYSA-N
MW463.29 g/mol
LogP5.21
Rot. Bonds6

About [2-(4-bromophenyl)-2-oxoethyl] 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate

[2-(4-bromophenyl)-2-oxoethyl] 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate (PubChem CID 1277161) has the molecular formula C23H15BrN2O4 and a molecular weight of 463.29 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
PubChem CID1277161
Molecular FormulaC23H15BrN2O4
Molecular Weight463.29 g/mol
Exact Mass462.02
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
SMILESO=C(COC(=O)c1ccc(-c2nnc(-c3ccccc3)o2)cc1)c1ccc(Br)cc1
InChIInChI=1S/C23H15BrN2O4/c24-19-12-10-15(11-13-19)20(27)14-29-23(28)18-8-6-17(7-9-18)22-26-25-21(30-22)16-4-2-1-3-5-16/h1-13H,14H2
InChIKeyQNFNJEFHODJGHM-UHFFFAOYSA-N
XLogP5.21
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.29
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

phenacyl 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
CID 7302224
[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
CID 19616184
(4-bromophenyl)methyl 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
CID 2213747
[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 18275085
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
CID 19616438
[2-(4-bromophenyl)-2-oxoethyl] 3-phenoxybenzoate
CID 7701050
[2-(4-bromophenyl)-2-oxoethyl] 4-(phenoxymethyl)benzoate
CID 18276849
phenacyl 4-[(4-bromobenzoyl)amino]benzoate
CID 2265866
[2-oxo-2-(4-phenylphenyl)ethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 7727475
[2-(4-bromophenyl)-2-oxoethyl] 4-ethylbenzoate
CID 874966
[2-oxo-2-(4-phenylphenyl)ethyl] 4-formylbenzoate
CID 2505227
[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-cyanobenzoate
CID 16522650

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate (CID 1277161) is [2-(4-bromophenyl)-2-oxoethyl] 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate is O=C(COC(=O)c1ccc(-c2nnc(-c3ccccc3)o2)cc1)c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate?
The InChIKey is QNFNJEFHODJGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrN2O4/c24-19-12-10-15(11-13-19)20(27)14-29-23(28)18-8-6-17(7-9-18)22-26-25-21(30-22)16-4-2-1-3-5-16/h1-13H,14H2.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate?
[2-(4-bromophenyl)-2-oxoethyl] 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate has a molecular weight of 463.29 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate is sourced from PubChem (CID 1277161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).