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

C13H13ClFNO2 — CID 114281168

IUPAC5-(3-chloropropyl)-3-(3-fluoro-4-methoxyphenyl)-1,2-oxazole
SMILESCOc1ccc(-c2cc(CCCCl)on2)cc1F
InChIInChI=1S/C13H13ClFNO2/c1-17-13-5-4-9(7-11(13)15)12-8-10(18-16-12)3-2-6-14/h4-5,7-8H,2-3,6H2,1H3
InChIKeyOJEOTHYTJVURRC-UHFFFAOYSA-N
MW269.70 g/mol
LogP3.66
Rot. Bonds5

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

5-(3-chloropropyl)-3-(3-fluoro-4-methoxyphenyl)-1,2-oxazole (PubChem CID 114281168) has the molecular formula C13H13ClFNO2 and a molecular weight of 269.70 g/mol. Its IUPAC name is 5-(3-chloropropyl)-3-(3-fluoro-4-methoxyphenyl)-1,2-oxazole.

Molecular Properties

Compound Name5-(3-chloropropyl)-3-(3-fluoro-4-methoxyphenyl)-1,2-oxazole
PubChem CID114281168
Molecular FormulaC13H13ClFNO2
Molecular Weight269.70 g/mol
Exact Mass269.06
IUPAC Name5-(3-chloropropyl)-3-(3-fluoro-4-methoxyphenyl)-1,2-oxazole
SMILESCOc1ccc(-c2cc(CCCCl)on2)cc1F
InChIInChI=1S/C13H13ClFNO2/c1-17-13-5-4-9(7-11(13)15)12-8-10(18-16-12)3-2-6-14/h4-5,7-8H,2-3,6H2,1H3
InChIKeyOJEOTHYTJVURRC-UHFFFAOYSA-N
XLogP3.66
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.70
LogP ≤ 53.66
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 5-(3-chloropropyl)-3-(3-fluoro-4-methoxyphenyl)-1,2-oxazole?
The IUPAC name of 5-(3-chloropropyl)-3-(3-fluoro-4-methoxyphenyl)-1,2-oxazole (CID 114281168) is 5-(3-chloropropyl)-3-(3-fluoro-4-methoxyphenyl)-1,2-oxazole.
What is the SMILES notation for 5-(3-chloropropyl)-3-(3-fluoro-4-methoxyphenyl)-1,2-oxazole?
The canonical SMILES for 5-(3-chloropropyl)-3-(3-fluoro-4-methoxyphenyl)-1,2-oxazole is COc1ccc(-c2cc(CCCCl)on2)cc1F.
What is the InChIKey of 5-(3-chloropropyl)-3-(3-fluoro-4-methoxyphenyl)-1,2-oxazole?
The InChIKey is OJEOTHYTJVURRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNO2/c1-17-13-5-4-9(7-11(13)15)12-8-10(18-16-12)3-2-6-14/h4-5,7-8H,2-3,6H2,1H3.
What are the key properties of 5-(3-chloropropyl)-3-(3-fluoro-4-methoxyphenyl)-1,2-oxazole?
5-(3-chloropropyl)-3-(3-fluoro-4-methoxyphenyl)-1,2-oxazole has a molecular weight of 269.70 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloropropyl)-3-(3-fluoro-4-methoxyphenyl)-1,2-oxazole is sourced from PubChem (CID 114281168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).