1-(4-bromophenyl)-2-[3-(4-bromophenyl)-5-phenyl-4H-1,2-oxazol-5-yl]ethanone

C23H17Br2NO2 — CID 627225

IUPAC1-(4-bromophenyl)-2-[3-(4-bromophenyl)-5-phenyl-4H-1,2-oxazol-5-yl]ethanone
SMILESO=C(CC1(c2ccccc2)CC(c2ccc(Br)cc2)=NO1)c1ccc(Br)cc1
InChIInChI=1S/C23H17Br2NO2/c24-19-10-6-16(7-11-19)21-14-23(28-26-21,18-4-2-1-3-5-18)15-22(27)17-8-12-20(25)13-9-17/h1-13H,14-15H2
InChIKeyKKCIXLIFXAAGLS-UHFFFAOYSA-N
MW499.20 g/mol
LogP6.50
Rot. Bonds5

About 1-(4-bromophenyl)-2-[3-(4-bromophenyl)-5-phenyl-4H-1,2-oxazol-5-yl]ethanone

1-(4-bromophenyl)-2-[3-(4-bromophenyl)-5-phenyl-4H-1,2-oxazol-5-yl]ethanone (PubChem CID 627225) has the molecular formula C23H17Br2NO2 and a molecular weight of 499.20 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[3-(4-bromophenyl)-5-phenyl-4H-1,2-oxazol-5-yl]ethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[3-(4-bromophenyl)-5-phenyl-4H-1,2-oxazol-5-yl]ethanone
PubChem CID627225
Molecular FormulaC23H17Br2NO2
Molecular Weight499.20 g/mol
Exact Mass496.96
IUPAC Name1-(4-bromophenyl)-2-[3-(4-bromophenyl)-5-phenyl-4H-1,2-oxazol-5-yl]ethanone
SMILESO=C(CC1(c2ccccc2)CC(c2ccc(Br)cc2)=NO1)c1ccc(Br)cc1
InChIInChI=1S/C23H17Br2NO2/c24-19-10-6-16(7-11-19)21-14-23(28-26-21,18-4-2-1-3-5-18)15-22(27)17-8-12-20(25)13-9-17/h1-13H,14-15H2
InChIKeyKKCIXLIFXAAGLS-UHFFFAOYSA-N
XLogP6.50
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.20
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-[3-(4-bromophenyl)-5-phenyl-4H-1,2-oxazol-5-yl]ethanone?
The IUPAC name of 1-(4-bromophenyl)-2-[3-(4-bromophenyl)-5-phenyl-4H-1,2-oxazol-5-yl]ethanone (CID 627225) is 1-(4-bromophenyl)-2-[3-(4-bromophenyl)-5-phenyl-4H-1,2-oxazol-5-yl]ethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-[3-(4-bromophenyl)-5-phenyl-4H-1,2-oxazol-5-yl]ethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-[3-(4-bromophenyl)-5-phenyl-4H-1,2-oxazol-5-yl]ethanone is O=C(CC1(c2ccccc2)CC(c2ccc(Br)cc2)=NO1)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-[3-(4-bromophenyl)-5-phenyl-4H-1,2-oxazol-5-yl]ethanone?
The InChIKey is KKCIXLIFXAAGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Br2NO2/c24-19-10-6-16(7-11-19)21-14-23(28-26-21,18-4-2-1-3-5-18)15-22(27)17-8-12-20(25)13-9-17/h1-13H,14-15H2.
What are the key properties of 1-(4-bromophenyl)-2-[3-(4-bromophenyl)-5-phenyl-4H-1,2-oxazol-5-yl]ethanone?
1-(4-bromophenyl)-2-[3-(4-bromophenyl)-5-phenyl-4H-1,2-oxazol-5-yl]ethanone has a molecular weight of 499.20 g/mol, XLogP of 6.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-[3-(4-bromophenyl)-5-phenyl-4H-1,2-oxazol-5-yl]ethanone is sourced from PubChem (CID 627225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).