2-[4-bromo-5-(4-chlorophenyl)-1,2-oxazol-3-yl]ethyl formate

C12H9BrClNO3 — CID 174614725

IUPAC2-[4-bromo-5-(4-chlorophenyl)-1,2-oxazol-3-yl]ethyl formate
SMILESO=COCCc1noc(-c2ccc(Cl)cc2)c1Br
InChIInChI=1S/C12H9BrClNO3/c13-11-10(5-6-17-7-16)15-18-12(11)8-1-3-9(14)4-2-8/h1-4,7H,5-6H2
InChIKeyIRUCKMDHIYVVJY-UHFFFAOYSA-N
MW330.56 g/mol
LogP3.47
Rot. Bonds5

About 2-[4-bromo-5-(4-chlorophenyl)-1,2-oxazol-3-yl]ethyl formate

2-[4-bromo-5-(4-chlorophenyl)-1,2-oxazol-3-yl]ethyl formate (PubChem CID 174614725) has the molecular formula C12H9BrClNO3 and a molecular weight of 330.56 g/mol. Its IUPAC name is 2-[4-bromo-5-(4-chlorophenyl)-1,2-oxazol-3-yl]ethyl formate.

Molecular Properties

Compound Name2-[4-bromo-5-(4-chlorophenyl)-1,2-oxazol-3-yl]ethyl formate
PubChem CID174614725
Molecular FormulaC12H9BrClNO3
Molecular Weight330.56 g/mol
Exact Mass328.95
IUPAC Name2-[4-bromo-5-(4-chlorophenyl)-1,2-oxazol-3-yl]ethyl formate
SMILESO=COCCc1noc(-c2ccc(Cl)cc2)c1Br
InChIInChI=1S/C12H9BrClNO3/c13-11-10(5-6-17-7-16)15-18-12(11)8-1-3-9(14)4-2-8/h1-4,7H,5-6H2
InChIKeyIRUCKMDHIYVVJY-UHFFFAOYSA-N
XLogP3.47
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.56
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-2-pyridinyl)ethyl formate
CID 174481007
2-(4-bromo-8-chloroquinolin-3-yl)ethyl formate
CID 174583198
2-[5-methyl-4-(pyridine-3-carbonyl)-1,2-oxazol-3-yl]ethyl formate
CID 174495805
2-(4,6-dichloroquinolin-3-yl)ethyl formate
CID 174637327
2-(4-bromo-1,5-dimethylpyrazol-3-yl)ethyl formate
CID 90049415
methyl 3-[5-(4-chlorophenyl)-1,2-oxazol-4-yl]propanoate
CID 22221228
[5-(4-chlorophenyl)-1,2-oxazol-4-yl]methanol
CID 97032664
2-(6-bromo-4-chloroquinolin-3-yl)ethyl formate
CID 174795213
5-(4-chlorophenyl)pent-3-enyl formate
CID 91804697
4-bromo-5-(4-fluorophenyl)-1,2-oxazole-3-carbaldehyde
CID 83913589
4,5-bis(4-chlorophenyl)-1,2-oxazol-3-amine
CID 66199527
[4-(4-chlorophenyl)-5-fluoropyrimidin-2-yl]methyl formate
CID 174694853

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-(4-chlorophenyl)-1,2-oxazol-3-yl]ethyl formate?
The IUPAC name of 2-[4-bromo-5-(4-chlorophenyl)-1,2-oxazol-3-yl]ethyl formate (CID 174614725) is 2-[4-bromo-5-(4-chlorophenyl)-1,2-oxazol-3-yl]ethyl formate.
What is the SMILES notation for 2-[4-bromo-5-(4-chlorophenyl)-1,2-oxazol-3-yl]ethyl formate?
The canonical SMILES for 2-[4-bromo-5-(4-chlorophenyl)-1,2-oxazol-3-yl]ethyl formate is O=COCCc1noc(-c2ccc(Cl)cc2)c1Br.
What is the InChIKey of 2-[4-bromo-5-(4-chlorophenyl)-1,2-oxazol-3-yl]ethyl formate?
The InChIKey is IRUCKMDHIYVVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClNO3/c13-11-10(5-6-17-7-16)15-18-12(11)8-1-3-9(14)4-2-8/h1-4,7H,5-6H2.
What are the key properties of 2-[4-bromo-5-(4-chlorophenyl)-1,2-oxazol-3-yl]ethyl formate?
2-[4-bromo-5-(4-chlorophenyl)-1,2-oxazol-3-yl]ethyl formate has a molecular weight of 330.56 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-(4-chlorophenyl)-1,2-oxazol-3-yl]ethyl formate is sourced from PubChem (CID 174614725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).