5-(4-bromophenyl)-4-[5-(3,4-dichlorophenyl)pent-4-enyl]-3-methyl-1,2-oxazole

C21H18BrCl2NO — CID 77147412

IUPAC5-(4-bromophenyl)-4-[5-(3,4-dichlorophenyl)pent-4-enyl]-3-methyl-1,2-oxazole
SMILESCc1noc(-c2ccc(Br)cc2)c1CCCC=Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H18BrCl2NO/c1-14-18(21(26-25-14)16-8-10-17(22)11-9-16)6-4-2-3-5-15-7-12-19(23)20(24)13-15/h3,5,7-13H,2,4,6H2,1H3
InChIKeyJSDZEAHSYZDNLD-UHFFFAOYSA-N
MW451.19 g/mol
LogP7.76
Rot. Bonds6

About 5-(4-bromophenyl)-4-[5-(3,4-dichlorophenyl)pent-4-enyl]-3-methyl-1,2-oxazole

5-(4-bromophenyl)-4-[5-(3,4-dichlorophenyl)pent-4-enyl]-3-methyl-1,2-oxazole (PubChem CID 77147412) has the molecular formula C21H18BrCl2NO and a molecular weight of 451.19 g/mol. Its IUPAC name is 5-(4-bromophenyl)-4-[5-(3,4-dichlorophenyl)pent-4-enyl]-3-methyl-1,2-oxazole.

Molecular Properties

Compound Name5-(4-bromophenyl)-4-[5-(3,4-dichlorophenyl)pent-4-enyl]-3-methyl-1,2-oxazole
PubChem CID77147412
Molecular FormulaC21H18BrCl2NO
Molecular Weight451.19 g/mol
Exact Mass448.99
IUPAC Name5-(4-bromophenyl)-4-[5-(3,4-dichlorophenyl)pent-4-enyl]-3-methyl-1,2-oxazole
SMILESCc1noc(-c2ccc(Br)cc2)c1CCCC=Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H18BrCl2NO/c1-14-18(21(26-25-14)16-8-10-17(22)11-9-16)6-4-2-3-5-15-7-12-19(23)20(24)13-15/h3,5,7-13H,2,4,6H2,1H3
InChIKeyJSDZEAHSYZDNLD-UHFFFAOYSA-N
XLogP7.76
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.19
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-4-[5-(3,4-dichlorophenyl)pent-4-enyl]-3-methyl-1,2-oxazole?
The IUPAC name of 5-(4-bromophenyl)-4-[5-(3,4-dichlorophenyl)pent-4-enyl]-3-methyl-1,2-oxazole (CID 77147412) is 5-(4-bromophenyl)-4-[5-(3,4-dichlorophenyl)pent-4-enyl]-3-methyl-1,2-oxazole.
What is the SMILES notation for 5-(4-bromophenyl)-4-[5-(3,4-dichlorophenyl)pent-4-enyl]-3-methyl-1,2-oxazole?
The canonical SMILES for 5-(4-bromophenyl)-4-[5-(3,4-dichlorophenyl)pent-4-enyl]-3-methyl-1,2-oxazole is Cc1noc(-c2ccc(Br)cc2)c1CCCC=Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 5-(4-bromophenyl)-4-[5-(3,4-dichlorophenyl)pent-4-enyl]-3-methyl-1,2-oxazole?
The InChIKey is JSDZEAHSYZDNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrCl2NO/c1-14-18(21(26-25-14)16-8-10-17(22)11-9-16)6-4-2-3-5-15-7-12-19(23)20(24)13-15/h3,5,7-13H,2,4,6H2,1H3.
What are the key properties of 5-(4-bromophenyl)-4-[5-(3,4-dichlorophenyl)pent-4-enyl]-3-methyl-1,2-oxazole?
5-(4-bromophenyl)-4-[5-(3,4-dichlorophenyl)pent-4-enyl]-3-methyl-1,2-oxazole has a molecular weight of 451.19 g/mol, XLogP of 7.76, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-4-[5-(3,4-dichlorophenyl)pent-4-enyl]-3-methyl-1,2-oxazole is sourced from PubChem (CID 77147412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).