2-[4-[4-(4-bromophenyl)buta-1,3-dienyl]phenyl]-5-phenyl-1,3-oxazole

C25H18BrNO — CID 3988462

IUPAC2-[4-[4-(4-bromophenyl)buta-1,3-dienyl]phenyl]-5-phenyl-1,3-oxazole
SMILESBrc1ccc(C=CC=Cc2ccc(-c3ncc(-c4ccccc4)o3)cc2)cc1
InChIInChI=1S/C25H18BrNO/c26-23-16-12-20(13-17-23)7-5-4-6-19-10-14-22(15-11-19)25-27-18-24(28-25)21-8-2-1-3-9-21/h1-18H
InChIKeyHTWFTIRPLKSSIZ-UHFFFAOYSA-N
MW428.33 g/mol
LogP7.50
Rot. Bonds5

About 2-[4-[4-(4-bromophenyl)buta-1,3-dienyl]phenyl]-5-phenyl-1,3-oxazole

2-[4-[4-(4-bromophenyl)buta-1,3-dienyl]phenyl]-5-phenyl-1,3-oxazole (PubChem CID 3988462) has the molecular formula C25H18BrNO and a molecular weight of 428.33 g/mol. Its IUPAC name is 2-[4-[4-(4-bromophenyl)buta-1,3-dienyl]phenyl]-5-phenyl-1,3-oxazole.

Molecular Properties

Compound Name2-[4-[4-(4-bromophenyl)buta-1,3-dienyl]phenyl]-5-phenyl-1,3-oxazole
PubChem CID3988462
Molecular FormulaC25H18BrNO
Molecular Weight428.33 g/mol
Exact Mass427.06
IUPAC Name2-[4-[4-(4-bromophenyl)buta-1,3-dienyl]phenyl]-5-phenyl-1,3-oxazole
SMILESBrc1ccc(C=CC=Cc2ccc(-c3ncc(-c4ccccc4)o3)cc2)cc1
InChIInChI=1S/C25H18BrNO/c26-23-16-12-20(13-17-23)7-5-4-6-19-10-14-22(15-11-19)25-27-18-24(28-25)21-8-2-1-3-9-21/h1-18H
InChIKeyHTWFTIRPLKSSIZ-UHFFFAOYSA-N
XLogP7.50
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.33
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

5-(4-bromophenyl)-2-(4-phenylphenyl)-1,3-oxazole
CID 71327927
5-(4-bromophenyl)-2-(4-chlorophenyl)-1,3-oxazole
CID 2798251
5-(4-methylphenyl)-2-phenyl-1,3-oxazole
CID 3946772
2-naphthalen-2-yl-5-[4-[(E)-2-[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]ethenyl]phenyl]-1,3,4-oxadiazole
CID 22310206
2-(4-iodophenyl)-5-phenyl-1,3-oxazole
CID 19894925
5-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole
CID 102265146
2-(4-phenylphenyl)-5-(4-propan-2-ylphenyl)-1,3-oxazole
CID 71327926
(5-phenyl-1,3-oxazol-2-yl)methyl (E)-3-(4-bromophenyl)prop-2-enoate
CID 7971823
1-phenyl-4-[(1Z,3E)-4-(4-phenylphenyl)buta-1,3-dienyl]benzene
CID 54609084
2-[[4-(2-phenyl-1,3-oxazol-5-yl)phenyl]iminomethyl]phenol
CID 135567659
N,N-dimethyl-4-[[4-(2-phenyl-1,3-oxazol-5-yl)phenyl]iminomethyl]aniline
CID 19580278
1-bromo-4-[6-(4-bromophenyl)hexa-1,3,5-trienyl]benzene
CID 85439739

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-bromophenyl)buta-1,3-dienyl]phenyl]-5-phenyl-1,3-oxazole?
The IUPAC name of 2-[4-[4-(4-bromophenyl)buta-1,3-dienyl]phenyl]-5-phenyl-1,3-oxazole (CID 3988462) is 2-[4-[4-(4-bromophenyl)buta-1,3-dienyl]phenyl]-5-phenyl-1,3-oxazole.
What is the SMILES notation for 2-[4-[4-(4-bromophenyl)buta-1,3-dienyl]phenyl]-5-phenyl-1,3-oxazole?
The canonical SMILES for 2-[4-[4-(4-bromophenyl)buta-1,3-dienyl]phenyl]-5-phenyl-1,3-oxazole is Brc1ccc(C=CC=Cc2ccc(-c3ncc(-c4ccccc4)o3)cc2)cc1.
What is the InChIKey of 2-[4-[4-(4-bromophenyl)buta-1,3-dienyl]phenyl]-5-phenyl-1,3-oxazole?
The InChIKey is HTWFTIRPLKSSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrNO/c26-23-16-12-20(13-17-23)7-5-4-6-19-10-14-22(15-11-19)25-27-18-24(28-25)21-8-2-1-3-9-21/h1-18H.
What are the key properties of 2-[4-[4-(4-bromophenyl)buta-1,3-dienyl]phenyl]-5-phenyl-1,3-oxazole?
2-[4-[4-(4-bromophenyl)buta-1,3-dienyl]phenyl]-5-phenyl-1,3-oxazole has a molecular weight of 428.33 g/mol, XLogP of 7.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-bromophenyl)buta-1,3-dienyl]phenyl]-5-phenyl-1,3-oxazole is sourced from PubChem (CID 3988462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).