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

C24H17BrN2O5 — CID 19616184

IUPAC[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
SMILESCOc1ccc(C(=O)COC(=O)c2cccc(-c3nnc(-c4ccccc4)o3)c2)cc1Br
InChIInChI=1S/C24H17BrN2O5/c1-30-21-11-10-16(13-19(21)25)20(28)14-31-24(29)18-9-5-8-17(12-18)23-27-26-22(32-23)15-6-3-2-4-7-15/h2-13H,14H2,1H3
InChIKeyAXBKCIGXSBUNPT-UHFFFAOYSA-N
MW493.31 g/mol
LogP5.21
Rot. Bonds7

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

[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate (PubChem CID 19616184) has the molecular formula C24H17BrN2O5 and a molecular weight of 493.31 g/mol. Its IUPAC name is [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate.

Molecular Properties

Compound Name[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
PubChem CID19616184
Molecular FormulaC24H17BrN2O5
Molecular Weight493.31 g/mol
Exact Mass492.03
IUPAC Name[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
SMILESCOc1ccc(C(=O)COC(=O)c2cccc(-c3nnc(-c4ccccc4)o3)c2)cc1Br
InChIInChI=1S/C24H17BrN2O5/c1-30-21-11-10-16(13-19(21)25)20(28)14-31-24(29)18-9-5-8-17(12-18)23-27-26-22(32-23)15-6-3-2-4-7-15/h2-13H,14H2,1H3
InChIKeyAXBKCIGXSBUNPT-UHFFFAOYSA-N
XLogP5.21
TPSA91.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.31
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

phenacyl 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
CID 7302224
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-bromo-4-methoxybenzoate
CID 8875963
[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] 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
CID 1277161
[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 4-ethylbenzoate
CID 16525161
(4-bromophenyl)methyl 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
CID 2213747
[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate
CID 42983390
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-bromo-4-methoxybenzoate
CID 7647915
[2-oxo-2-(4-phenylphenyl)ethyl] 3-methoxybenzoate
CID 795003
1-(3-bromo-4-methoxyphenyl)-2-methoxyethanone
CID 43799540
3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide
CID 174723007
phenacyl 3-bromo-4-methylbenzoate
CID 882326

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate?
The IUPAC name of [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate (CID 19616184) is [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate.
What is the SMILES notation for [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate?
The canonical SMILES for [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate is COc1ccc(C(=O)COC(=O)c2cccc(-c3nnc(-c4ccccc4)o3)c2)cc1Br.
What is the InChIKey of [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate?
The InChIKey is AXBKCIGXSBUNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrN2O5/c1-30-21-11-10-16(13-19(21)25)20(28)14-31-24(29)18-9-5-8-17(12-18)23-27-26-22(32-23)15-6-3-2-4-7-15/h2-13H,14H2,1H3.
What are the key properties of [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate?
[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate has a molecular weight of 493.31 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate is sourced from PubChem (CID 19616184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).