3-(4-bromophenyl)-5-(2-chloroquinolin-3-yl)-4,5-dihydro-1,2-oxazole

C18H12BrClN2O — CID 70693217

IUPAC3-(4-bromophenyl)-5-(2-chloroquinolin-3-yl)-4,5-dihydro-1,2-oxazole
SMILESClc1nc2ccccc2cc1C1CC(c2ccc(Br)cc2)=NO1
InChIInChI=1S/C18H12BrClN2O/c19-13-7-5-11(6-8-13)16-10-17(23-22-16)14-9-12-3-1-2-4-15(12)21-18(14)20/h1-9,17H,10H2
InChIKeyWQOXPIIKNCCPMU-UHFFFAOYSA-N
MW387.66 g/mol
LogP5.52
Rot. Bonds2

About 3-(4-bromophenyl)-5-(2-chloroquinolin-3-yl)-4,5-dihydro-1,2-oxazole

3-(4-bromophenyl)-5-(2-chloroquinolin-3-yl)-4,5-dihydro-1,2-oxazole (PubChem CID 70693217) has the molecular formula C18H12BrClN2O and a molecular weight of 387.66 g/mol. Its IUPAC name is 3-(4-bromophenyl)-5-(2-chloroquinolin-3-yl)-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name3-(4-bromophenyl)-5-(2-chloroquinolin-3-yl)-4,5-dihydro-1,2-oxazole
PubChem CID70693217
Molecular FormulaC18H12BrClN2O
Molecular Weight387.66 g/mol
Exact Mass385.98
IUPAC Name3-(4-bromophenyl)-5-(2-chloroquinolin-3-yl)-4,5-dihydro-1,2-oxazole
SMILESClc1nc2ccccc2cc1C1CC(c2ccc(Br)cc2)=NO1
InChIInChI=1S/C18H12BrClN2O/c19-13-7-5-11(6-8-13)16-10-17(23-22-16)14-9-12-3-1-2-4-15(12)21-18(14)20/h1-9,17H,10H2
InChIKeyWQOXPIIKNCCPMU-UHFFFAOYSA-N
XLogP5.52
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.66
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-5-(2-chloroquinolin-3-yl)-4,5-dihydro-1,2-oxazole?
The IUPAC name of 3-(4-bromophenyl)-5-(2-chloroquinolin-3-yl)-4,5-dihydro-1,2-oxazole (CID 70693217) is 3-(4-bromophenyl)-5-(2-chloroquinolin-3-yl)-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for 3-(4-bromophenyl)-5-(2-chloroquinolin-3-yl)-4,5-dihydro-1,2-oxazole?
The canonical SMILES for 3-(4-bromophenyl)-5-(2-chloroquinolin-3-yl)-4,5-dihydro-1,2-oxazole is Clc1nc2ccccc2cc1C1CC(c2ccc(Br)cc2)=NO1.
What is the InChIKey of 3-(4-bromophenyl)-5-(2-chloroquinolin-3-yl)-4,5-dihydro-1,2-oxazole?
The InChIKey is WQOXPIIKNCCPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrClN2O/c19-13-7-5-11(6-8-13)16-10-17(23-22-16)14-9-12-3-1-2-4-15(12)21-18(14)20/h1-9,17H,10H2.
What are the key properties of 3-(4-bromophenyl)-5-(2-chloroquinolin-3-yl)-4,5-dihydro-1,2-oxazole?
3-(4-bromophenyl)-5-(2-chloroquinolin-3-yl)-4,5-dihydro-1,2-oxazole has a molecular weight of 387.66 g/mol, XLogP of 5.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-5-(2-chloroquinolin-3-yl)-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 70693217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).