4-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-4-phenylbutanal

C20H18BrNO2 — CID 87057623

IUPAC4-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-4-phenylbutanal
SMILESCc1noc(-c2ccc(Br)cc2)c1C(CCC=O)c1ccccc1
InChIInChI=1S/C20H18BrNO2/c1-14-19(18(8-5-13-23)15-6-3-2-4-7-15)20(24-22-14)16-9-11-17(21)12-10-16/h2-4,6-7,9-13,18H,5,8H2,1H3
InChIKeyMGJSXDRWLWZNGG-UHFFFAOYSA-N
MW384.27 g/mol
LogP5.52
Rot. Bonds6

About 4-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-4-phenylbutanal

4-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-4-phenylbutanal (PubChem CID 87057623) has the molecular formula C20H18BrNO2 and a molecular weight of 384.27 g/mol. Its IUPAC name is 4-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-4-phenylbutanal.

Molecular Properties

Compound Name4-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-4-phenylbutanal
PubChem CID87057623
Molecular FormulaC20H18BrNO2
Molecular Weight384.27 g/mol
Exact Mass383.05
IUPAC Name4-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-4-phenylbutanal
SMILESCc1noc(-c2ccc(Br)cc2)c1C(CCC=O)c1ccccc1
InChIInChI=1S/C20H18BrNO2/c1-14-19(18(8-5-13-23)15-6-3-2-4-7-15)20(24-22-14)16-9-11-17(21)12-10-16/h2-4,6-7,9-13,18H,5,8H2,1H3
InChIKeyMGJSXDRWLWZNGG-UHFFFAOYSA-N
XLogP5.52
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.27
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-4-phenylbutanal?
The IUPAC name of 4-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-4-phenylbutanal (CID 87057623) is 4-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-4-phenylbutanal.
What is the SMILES notation for 4-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-4-phenylbutanal?
The canonical SMILES for 4-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-4-phenylbutanal is Cc1noc(-c2ccc(Br)cc2)c1C(CCC=O)c1ccccc1.
What is the InChIKey of 4-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-4-phenylbutanal?
The InChIKey is MGJSXDRWLWZNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrNO2/c1-14-19(18(8-5-13-23)15-6-3-2-4-7-15)20(24-22-14)16-9-11-17(21)12-10-16/h2-4,6-7,9-13,18H,5,8H2,1H3.
What are the key properties of 4-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-4-phenylbutanal?
4-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-4-phenylbutanal has a molecular weight of 384.27 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-4-phenylbutanal is sourced from PubChem (CID 87057623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).