3-chloro-5-[(E)-2-[2-(oxiran-2-ylmethoxy)phenyl]ethenyl]-1,2-oxazole

C14H12ClNO3 — CID 13015319

IUPAC3-chloro-5-[(E)-2-[2-(oxiran-2-ylmethoxy)phenyl]ethenyl]-1,2-oxazole
SMILESClc1cc(/C=C/c2ccccc2OCC2CO2)on1
InChIInChI=1S/C14H12ClNO3/c15-14-7-11(19-16-14)6-5-10-3-1-2-4-13(10)18-9-12-8-17-12/h1-7,12H,8-9H2/b6-5+
InChIKeyAJRRJXUDBCWZRO-AATRIKPKSA-N
MW277.71 g/mol
LogP3.28
Rot. Bonds5

About 3-chloro-5-[(E)-2-[2-(oxiran-2-ylmethoxy)phenyl]ethenyl]-1,2-oxazole

3-chloro-5-[(E)-2-[2-(oxiran-2-ylmethoxy)phenyl]ethenyl]-1,2-oxazole (PubChem CID 13015319) has the molecular formula C14H12ClNO3 and a molecular weight of 277.71 g/mol. Its IUPAC name is 3-chloro-5-[(E)-2-[2-(oxiran-2-ylmethoxy)phenyl]ethenyl]-1,2-oxazole.

Molecular Properties

Compound Name3-chloro-5-[(E)-2-[2-(oxiran-2-ylmethoxy)phenyl]ethenyl]-1,2-oxazole
PubChem CID13015319
Molecular FormulaC14H12ClNO3
Molecular Weight277.71 g/mol
Exact Mass277.05
IUPAC Name3-chloro-5-[(E)-2-[2-(oxiran-2-ylmethoxy)phenyl]ethenyl]-1,2-oxazole
SMILESClc1cc(/C=C/c2ccccc2OCC2CO2)on1
InChIInChI=1S/C14H12ClNO3/c15-14-7-11(19-16-14)6-5-10-3-1-2-4-13(10)18-9-12-8-17-12/h1-7,12H,8-9H2/b6-5+
InChIKeyAJRRJXUDBCWZRO-AATRIKPKSA-N
XLogP3.28
TPSA47.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[(E)-2-[2-(oxiran-2-ylmethoxy)phenyl]ethenyl]-1,2-oxazole?
The IUPAC name of 3-chloro-5-[(E)-2-[2-(oxiran-2-ylmethoxy)phenyl]ethenyl]-1,2-oxazole (CID 13015319) is 3-chloro-5-[(E)-2-[2-(oxiran-2-ylmethoxy)phenyl]ethenyl]-1,2-oxazole.
What is the SMILES notation for 3-chloro-5-[(E)-2-[2-(oxiran-2-ylmethoxy)phenyl]ethenyl]-1,2-oxazole?
The canonical SMILES for 3-chloro-5-[(E)-2-[2-(oxiran-2-ylmethoxy)phenyl]ethenyl]-1,2-oxazole is Clc1cc(/C=C/c2ccccc2OCC2CO2)on1.
What is the InChIKey of 3-chloro-5-[(E)-2-[2-(oxiran-2-ylmethoxy)phenyl]ethenyl]-1,2-oxazole?
The InChIKey is AJRRJXUDBCWZRO-AATRIKPKSA-N. The full InChI is InChI=1S/C14H12ClNO3/c15-14-7-11(19-16-14)6-5-10-3-1-2-4-13(10)18-9-12-8-17-12/h1-7,12H,8-9H2/b6-5+.
What are the key properties of 3-chloro-5-[(E)-2-[2-(oxiran-2-ylmethoxy)phenyl]ethenyl]-1,2-oxazole?
3-chloro-5-[(E)-2-[2-(oxiran-2-ylmethoxy)phenyl]ethenyl]-1,2-oxazole has a molecular weight of 277.71 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[(E)-2-[2-(oxiran-2-ylmethoxy)phenyl]ethenyl]-1,2-oxazole is sourced from PubChem (CID 13015319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).