5-[3-[(2S)-butan-2-yl]oxyphenyl]-2-(chloromethyl)-1,3-oxazole

C14H16ClNO2 — CID 124500413

IUPAC5-[3-[(2S)-butan-2-yl]oxyphenyl]-2-(chloromethyl)-1,3-oxazole
SMILESCC[C@H](C)Oc1cccc(-c2cnc(CCl)o2)c1
InChIInChI=1S/C14H16ClNO2/c1-3-10(2)17-12-6-4-5-11(7-12)13-9-16-14(8-15)18-13/h4-7,9-10H,3,8H2,1-2H3/t10-/m0/s1
InChIKeyRHEYCVIIKKRMGJ-JTQLQIEISA-N
MW265.74 g/mol
LogP4.26
Rot. Bonds5

About 5-[3-[(2S)-butan-2-yl]oxyphenyl]-2-(chloromethyl)-1,3-oxazole

5-[3-[(2S)-butan-2-yl]oxyphenyl]-2-(chloromethyl)-1,3-oxazole (PubChem CID 124500413) has the molecular formula C14H16ClNO2 and a molecular weight of 265.74 g/mol. Its IUPAC name is 5-[3-[(2S)-butan-2-yl]oxyphenyl]-2-(chloromethyl)-1,3-oxazole.

Molecular Properties

Compound Name5-[3-[(2S)-butan-2-yl]oxyphenyl]-2-(chloromethyl)-1,3-oxazole
PubChem CID124500413
Molecular FormulaC14H16ClNO2
Molecular Weight265.74 g/mol
Exact Mass265.09
IUPAC Name5-[3-[(2S)-butan-2-yl]oxyphenyl]-2-(chloromethyl)-1,3-oxazole
SMILESCC[C@H](C)Oc1cccc(-c2cnc(CCl)o2)c1
InChIInChI=1S/C14H16ClNO2/c1-3-10(2)17-12-6-4-5-11(7-12)13-9-16-14(8-15)18-13/h4-7,9-10H,3,8H2,1-2H3/t10-/m0/s1
InChIKeyRHEYCVIIKKRMGJ-JTQLQIEISA-N
XLogP4.26
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 54.26
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

5-(3-butoxyphenyl)-2-(chloromethyl)-1,3-oxazole
CID 102543629
2-(3-chloropropyl)-5-(3-propan-2-yloxyphenyl)-1,3-oxazole
CID 65179365
N-[[5-(3-propan-2-yloxyphenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine
CID 65183599
3-[5-(3-propan-2-yloxyphenyl)-1,3-oxazol-2-yl]propan-1-amine
CID 65179148
N-methyl-2-[5-(3-propan-2-yloxyphenyl)-1,3-oxazol-2-yl]ethanamine
CID 65182987
N-[2-[5-(3-propan-2-yloxyphenyl)-1,3-oxazol-2-yl]ethyl]propan-1-amine
CID 65183365
N-ethyl-1-[5-(3-propan-2-yloxyphenyl)-1,3-oxazol-2-yl]ethanamine
CID 65181800
N-[[5-(3-methoxyphenyl)-1,3-oxazol-2-yl]methyl]propan-2-amine
CID 65184141
2-(chloromethyl)-5-(4-propoxyphenyl)-1,3-oxazole
CID 43144208
N-ethyl-1-[5-(3-methoxyphenyl)-1,3-oxazol-2-yl]ethanamine
CID 65181244
3-[5-(3-methoxyphenyl)-1,3-oxazol-2-yl]propan-1-amine
CID 65179138
2-(chloromethyl)-5-(3,5-dimethylphenyl)-1,3-oxazole
CID 65179393

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2S)-butan-2-yl]oxyphenyl]-2-(chloromethyl)-1,3-oxazole?
The IUPAC name of 5-[3-[(2S)-butan-2-yl]oxyphenyl]-2-(chloromethyl)-1,3-oxazole (CID 124500413) is 5-[3-[(2S)-butan-2-yl]oxyphenyl]-2-(chloromethyl)-1,3-oxazole.
What is the SMILES notation for 5-[3-[(2S)-butan-2-yl]oxyphenyl]-2-(chloromethyl)-1,3-oxazole?
The canonical SMILES for 5-[3-[(2S)-butan-2-yl]oxyphenyl]-2-(chloromethyl)-1,3-oxazole is CC[C@H](C)Oc1cccc(-c2cnc(CCl)o2)c1.
What is the InChIKey of 5-[3-[(2S)-butan-2-yl]oxyphenyl]-2-(chloromethyl)-1,3-oxazole?
The InChIKey is RHEYCVIIKKRMGJ-JTQLQIEISA-N. The full InChI is InChI=1S/C14H16ClNO2/c1-3-10(2)17-12-6-4-5-11(7-12)13-9-16-14(8-15)18-13/h4-7,9-10H,3,8H2,1-2H3/t10-/m0/s1.
What are the key properties of 5-[3-[(2S)-butan-2-yl]oxyphenyl]-2-(chloromethyl)-1,3-oxazole?
5-[3-[(2S)-butan-2-yl]oxyphenyl]-2-(chloromethyl)-1,3-oxazole has a molecular weight of 265.74 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2S)-butan-2-yl]oxyphenyl]-2-(chloromethyl)-1,3-oxazole is sourced from PubChem (CID 124500413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).