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

C23H18BrNO2 — CID 627226

IUPAC2-[5-(4-bromophenyl)-3-phenyl-4H-1,2-oxazol-5-yl]-1-phenylethanone
SMILESO=C(CC1(c2ccc(Br)cc2)CC(c2ccccc2)=NO1)c1ccccc1
InChIInChI=1S/C23H18BrNO2/c24-20-13-11-19(12-14-20)23(16-22(26)18-9-5-2-6-10-18)15-21(25-27-23)17-7-3-1-4-8-17/h1-14H,15-16H2
InChIKeyWNFGEVCASVHXJC-UHFFFAOYSA-N
MW420.31 g/mol
LogP5.74
Rot. Bonds5

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

2-[5-(4-bromophenyl)-3-phenyl-4H-1,2-oxazol-5-yl]-1-phenylethanone (PubChem CID 627226) has the molecular formula C23H18BrNO2 and a molecular weight of 420.31 g/mol. Its IUPAC name is 2-[5-(4-bromophenyl)-3-phenyl-4H-1,2-oxazol-5-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[5-(4-bromophenyl)-3-phenyl-4H-1,2-oxazol-5-yl]-1-phenylethanone
PubChem CID627226
Molecular FormulaC23H18BrNO2
Molecular Weight420.31 g/mol
Exact Mass419.05
IUPAC Name2-[5-(4-bromophenyl)-3-phenyl-4H-1,2-oxazol-5-yl]-1-phenylethanone
SMILESO=C(CC1(c2ccc(Br)cc2)CC(c2ccccc2)=NO1)c1ccccc1
InChIInChI=1S/C23H18BrNO2/c24-20-13-11-19(12-14-20)23(16-22(26)18-9-5-2-6-10-18)15-21(25-27-23)17-7-3-1-4-8-17/h1-14H,15-16H2
InChIKeyWNFGEVCASVHXJC-UHFFFAOYSA-N
XLogP5.74
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.31
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-bromophenyl)-3-phenyl-4H-1,2-oxazol-5-yl]-1-phenylethanone?
The IUPAC name of 2-[5-(4-bromophenyl)-3-phenyl-4H-1,2-oxazol-5-yl]-1-phenylethanone (CID 627226) is 2-[5-(4-bromophenyl)-3-phenyl-4H-1,2-oxazol-5-yl]-1-phenylethanone.
What is the SMILES notation for 2-[5-(4-bromophenyl)-3-phenyl-4H-1,2-oxazol-5-yl]-1-phenylethanone?
The canonical SMILES for 2-[5-(4-bromophenyl)-3-phenyl-4H-1,2-oxazol-5-yl]-1-phenylethanone is O=C(CC1(c2ccc(Br)cc2)CC(c2ccccc2)=NO1)c1ccccc1.
What is the InChIKey of 2-[5-(4-bromophenyl)-3-phenyl-4H-1,2-oxazol-5-yl]-1-phenylethanone?
The InChIKey is WNFGEVCASVHXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrNO2/c24-20-13-11-19(12-14-20)23(16-22(26)18-9-5-2-6-10-18)15-21(25-27-23)17-7-3-1-4-8-17/h1-14H,15-16H2.
What are the key properties of 2-[5-(4-bromophenyl)-3-phenyl-4H-1,2-oxazol-5-yl]-1-phenylethanone?
2-[5-(4-bromophenyl)-3-phenyl-4H-1,2-oxazol-5-yl]-1-phenylethanone has a molecular weight of 420.31 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-bromophenyl)-3-phenyl-4H-1,2-oxazol-5-yl]-1-phenylethanone is sourced from PubChem (CID 627226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).