5-(3-bromo-4-methoxyphenyl)-2-(chloromethyl)-1,3-oxazole

C11H9BrClNO2 — CID 65179454

IUPAC5-(3-bromo-4-methoxyphenyl)-2-(chloromethyl)-1,3-oxazole
SMILESCOc1ccc(-c2cnc(CCl)o2)cc1Br
InChIInChI=1S/C11H9BrClNO2/c1-15-9-3-2-7(4-8(9)12)10-6-14-11(5-13)16-10/h2-4,6H,5H2,1H3
InChIKeyPBENHUOESTVLFI-UHFFFAOYSA-N
MW302.56 g/mol
LogP3.85
Rot. Bonds3

About 5-(3-bromo-4-methoxyphenyl)-2-(chloromethyl)-1,3-oxazole

5-(3-bromo-4-methoxyphenyl)-2-(chloromethyl)-1,3-oxazole (PubChem CID 65179454) has the molecular formula C11H9BrClNO2 and a molecular weight of 302.56 g/mol. Its IUPAC name is 5-(3-bromo-4-methoxyphenyl)-2-(chloromethyl)-1,3-oxazole.

Molecular Properties

Compound Name5-(3-bromo-4-methoxyphenyl)-2-(chloromethyl)-1,3-oxazole
PubChem CID65179454
Molecular FormulaC11H9BrClNO2
Molecular Weight302.56 g/mol
Exact Mass300.95
IUPAC Name5-(3-bromo-4-methoxyphenyl)-2-(chloromethyl)-1,3-oxazole
SMILESCOc1ccc(-c2cnc(CCl)o2)cc1Br
InChIInChI=1S/C11H9BrClNO2/c1-15-9-3-2-7(4-8(9)12)10-6-14-11(5-13)16-10/h2-4,6H,5H2,1H3
InChIKeyPBENHUOESTVLFI-UHFFFAOYSA-N
XLogP3.85
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.56
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(3-bromo-4-methoxyphenyl)-1,3-oxazol-2-yl]propan-1-amine
CID 65178654
2-(chloromethyl)-5-(2,5-dimethoxyphenyl)-1,3-oxazole
CID 43144202
2-(chloromethyl)-5-(3,5-dimethylphenyl)-1,3-oxazole
CID 65179393
2-(chloromethyl)-5-(4-propoxyphenyl)-1,3-oxazole
CID 43144208
2-(3-chloropropyl)-5-(3,4-diethoxyphenyl)-1,3-oxazole
CID 65179824
5-(4-chlorophenyl)-2-[(2-methoxy-4-methylphenoxy)methyl]-1,3-oxazole
CID 9354227
4-(3-bromo-4-methoxyphenyl)-2,5-dimethyl-1,3-oxazole
CID 115051830
5-(3-butoxyphenyl)-2-(chloromethyl)-1,3-oxazole
CID 102543629
5-(3-ethyl-4-methoxyphenyl)-1,3-oxazol-2-amine
CID 82285421
N-ethyl-2-[5-(3-fluoro-4-methoxyphenyl)-1,3-oxazol-2-yl]ethanamine
CID 65183247
2-bromo-5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazole
CID 114771100
[4-(3-bromo-4-methoxyphenyl)-1,3-oxazol-5-yl]methanamine
CID 82134755

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-4-methoxyphenyl)-2-(chloromethyl)-1,3-oxazole?
The IUPAC name of 5-(3-bromo-4-methoxyphenyl)-2-(chloromethyl)-1,3-oxazole (CID 65179454) is 5-(3-bromo-4-methoxyphenyl)-2-(chloromethyl)-1,3-oxazole.
What is the SMILES notation for 5-(3-bromo-4-methoxyphenyl)-2-(chloromethyl)-1,3-oxazole?
The canonical SMILES for 5-(3-bromo-4-methoxyphenyl)-2-(chloromethyl)-1,3-oxazole is COc1ccc(-c2cnc(CCl)o2)cc1Br.
What is the InChIKey of 5-(3-bromo-4-methoxyphenyl)-2-(chloromethyl)-1,3-oxazole?
The InChIKey is PBENHUOESTVLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClNO2/c1-15-9-3-2-7(4-8(9)12)10-6-14-11(5-13)16-10/h2-4,6H,5H2,1H3.
What are the key properties of 5-(3-bromo-4-methoxyphenyl)-2-(chloromethyl)-1,3-oxazole?
5-(3-bromo-4-methoxyphenyl)-2-(chloromethyl)-1,3-oxazole has a molecular weight of 302.56 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-4-methoxyphenyl)-2-(chloromethyl)-1,3-oxazole is sourced from PubChem (CID 65179454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).