3-benzyl-4-(4-bromophenyl)-5-phenyl-1,3-oxazol-2-one

C22H16BrNO2 — CID 71513508

IUPAC3-benzyl-4-(4-bromophenyl)-5-phenyl-1,3-oxazol-2-one
SMILESO=c1oc(-c2ccccc2)c(-c2ccc(Br)cc2)n1Cc1ccccc1
InChIInChI=1S/C22H16BrNO2/c23-19-13-11-17(12-14-19)20-21(18-9-5-2-6-10-18)26-22(25)24(20)15-16-7-3-1-4-8-16/h1-14H,15H2
InChIKeyYXYHXGCCCKYYMW-UHFFFAOYSA-N
MW406.28 g/mol
LogP5.59
Rot. Bonds4

About 3-benzyl-4-(4-bromophenyl)-5-phenyl-1,3-oxazol-2-one

3-benzyl-4-(4-bromophenyl)-5-phenyl-1,3-oxazol-2-one (PubChem CID 71513508) has the molecular formula C22H16BrNO2 and a molecular weight of 406.28 g/mol. Its IUPAC name is 3-benzyl-4-(4-bromophenyl)-5-phenyl-1,3-oxazol-2-one.

Molecular Properties

Compound Name3-benzyl-4-(4-bromophenyl)-5-phenyl-1,3-oxazol-2-one
PubChem CID71513508
Molecular FormulaC22H16BrNO2
Molecular Weight406.28 g/mol
Exact Mass405.04
IUPAC Name3-benzyl-4-(4-bromophenyl)-5-phenyl-1,3-oxazol-2-one
SMILESO=c1oc(-c2ccccc2)c(-c2ccc(Br)cc2)n1Cc1ccccc1
InChIInChI=1S/C22H16BrNO2/c23-19-13-11-17(12-14-19)20-21(18-9-5-2-6-10-18)26-22(25)24(20)15-16-7-3-1-4-8-16/h1-14H,15H2
InChIKeyYXYHXGCCCKYYMW-UHFFFAOYSA-N
XLogP5.59
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.28
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-benzyl-4-bromo-5-phenyl-1,3-oxazol-2-one
CID 164685094
2-(2-oxo-4,5-diphenyl-1,3-oxazol-3-yl)acetic acid
CID 10447200
3-benzyl-4-(3-methylbutan-2-yl)-5-phenyl-1,3-oxazol-2-one
CID 71122906
3-[(3,4-dichlorophenyl)methyl]-4,5-bis(4-methoxyphenyl)-1,3-oxazol-2-one
CID 4919758
4-bromo-3-(4-bromophenyl)-5-phenyl-1,3-oxazol-2-one
CID 164684853
1-(4-bromophenyl)-3-phenyl-2-benzofuran
CID 59538643
3-benzyl-4-hydroxy-5-methyl-1,3-oxazol-2-one
CID 91929886
1-benzyl-3,1-benzoxazine-2,4-dione
CID 520756
methyl 1-benzyl-4-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 102498013
3-(4-ethoxyphenyl)-4,5-diphenyl-1,3-oxazol-2-one
CID 95170020
1-[(4-bromophenyl)methyl]-2-[(4-phenylphenyl)methyl]benzimidazole
CID 16987379
1-benzyl-3-[(4-bromophenyl)methyl]-2H-imidazole
CID 58478707

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-(4-bromophenyl)-5-phenyl-1,3-oxazol-2-one?
The IUPAC name of 3-benzyl-4-(4-bromophenyl)-5-phenyl-1,3-oxazol-2-one (CID 71513508) is 3-benzyl-4-(4-bromophenyl)-5-phenyl-1,3-oxazol-2-one.
What is the SMILES notation for 3-benzyl-4-(4-bromophenyl)-5-phenyl-1,3-oxazol-2-one?
The canonical SMILES for 3-benzyl-4-(4-bromophenyl)-5-phenyl-1,3-oxazol-2-one is O=c1oc(-c2ccccc2)c(-c2ccc(Br)cc2)n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-4-(4-bromophenyl)-5-phenyl-1,3-oxazol-2-one?
The InChIKey is YXYHXGCCCKYYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrNO2/c23-19-13-11-17(12-14-19)20-21(18-9-5-2-6-10-18)26-22(25)24(20)15-16-7-3-1-4-8-16/h1-14H,15H2.
What are the key properties of 3-benzyl-4-(4-bromophenyl)-5-phenyl-1,3-oxazol-2-one?
3-benzyl-4-(4-bromophenyl)-5-phenyl-1,3-oxazol-2-one has a molecular weight of 406.28 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-(4-bromophenyl)-5-phenyl-1,3-oxazol-2-one is sourced from PubChem (CID 71513508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).