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

C13H13BrClNO2 — CID 112749220

IUPAC3-(2-bromo-4-methoxyphenyl)-5-(3-chloropropyl)-1,2-oxazole
SMILESCOc1ccc(-c2cc(CCCCl)on2)c(Br)c1
InChIInChI=1S/C13H13BrClNO2/c1-17-9-4-5-11(12(14)7-9)13-8-10(18-16-13)3-2-6-15/h4-5,7-8H,2-3,6H2,1H3
InChIKeyIMWZGKDPKOXKHR-UHFFFAOYSA-N
MW330.61 g/mol
LogP4.28
Rot. Bonds5

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

3-(2-bromo-4-methoxyphenyl)-5-(3-chloropropyl)-1,2-oxazole (PubChem CID 112749220) has the molecular formula C13H13BrClNO2 and a molecular weight of 330.61 g/mol. Its IUPAC name is 3-(2-bromo-4-methoxyphenyl)-5-(3-chloropropyl)-1,2-oxazole.

Molecular Properties

Compound Name3-(2-bromo-4-methoxyphenyl)-5-(3-chloropropyl)-1,2-oxazole
PubChem CID112749220
Molecular FormulaC13H13BrClNO2
Molecular Weight330.61 g/mol
Exact Mass328.98
IUPAC Name3-(2-bromo-4-methoxyphenyl)-5-(3-chloropropyl)-1,2-oxazole
SMILESCOc1ccc(-c2cc(CCCCl)on2)c(Br)c1
InChIInChI=1S/C13H13BrClNO2/c1-17-9-4-5-11(12(14)7-9)13-8-10(18-16-13)3-2-6-15/h4-5,7-8H,2-3,6H2,1H3
InChIKeyIMWZGKDPKOXKHR-UHFFFAOYSA-N
XLogP4.28
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.61
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-methoxyphenyl)-5-(3-chloropropyl)-1,2-oxazole?
The IUPAC name of 3-(2-bromo-4-methoxyphenyl)-5-(3-chloropropyl)-1,2-oxazole (CID 112749220) is 3-(2-bromo-4-methoxyphenyl)-5-(3-chloropropyl)-1,2-oxazole.
What is the SMILES notation for 3-(2-bromo-4-methoxyphenyl)-5-(3-chloropropyl)-1,2-oxazole?
The canonical SMILES for 3-(2-bromo-4-methoxyphenyl)-5-(3-chloropropyl)-1,2-oxazole is COc1ccc(-c2cc(CCCCl)on2)c(Br)c1.
What is the InChIKey of 3-(2-bromo-4-methoxyphenyl)-5-(3-chloropropyl)-1,2-oxazole?
The InChIKey is IMWZGKDPKOXKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClNO2/c1-17-9-4-5-11(12(14)7-9)13-8-10(18-16-13)3-2-6-15/h4-5,7-8H,2-3,6H2,1H3.
What are the key properties of 3-(2-bromo-4-methoxyphenyl)-5-(3-chloropropyl)-1,2-oxazole?
3-(2-bromo-4-methoxyphenyl)-5-(3-chloropropyl)-1,2-oxazole has a molecular weight of 330.61 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-methoxyphenyl)-5-(3-chloropropyl)-1,2-oxazole is sourced from PubChem (CID 112749220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).