5-(chloromethyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]-1,2-oxazole

C16H13ClN2O2 — CID 57498300

IUPAC5-(chloromethyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]-1,2-oxazole
SMILESClCc1cc(-c2ccc(OCc3ccccn3)cc2)no1
InChIInChI=1S/C16H13ClN2O2/c17-10-15-9-16(19-21-15)12-4-6-14(7-5-12)20-11-13-3-1-2-8-18-13/h1-9H,10-11H2
InChIKeyPDSUCTWLSCHEIS-UHFFFAOYSA-N
MW300.75 g/mol
LogP4.05
Rot. Bonds5

About 5-(chloromethyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]-1,2-oxazole

5-(chloromethyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]-1,2-oxazole (PubChem CID 57498300) has the molecular formula C16H13ClN2O2 and a molecular weight of 300.75 g/mol. Its IUPAC name is 5-(chloromethyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]-1,2-oxazole.

Molecular Properties

Compound Name5-(chloromethyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]-1,2-oxazole
PubChem CID57498300
Molecular FormulaC16H13ClN2O2
Molecular Weight300.75 g/mol
Exact Mass300.07
IUPAC Name5-(chloromethyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]-1,2-oxazole
SMILESClCc1cc(-c2ccc(OCc3ccccn3)cc2)no1
InChIInChI=1S/C16H13ClN2O2/c17-10-15-9-16(19-21-15)12-4-6-14(7-5-12)20-11-13-3-1-2-8-18-13/h1-9H,10-11H2
InChIKeyPDSUCTWLSCHEIS-UHFFFAOYSA-N
XLogP4.05
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(chloromethyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]-1,2-oxazole?
The IUPAC name of 5-(chloromethyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]-1,2-oxazole (CID 57498300) is 5-(chloromethyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]-1,2-oxazole.
What is the SMILES notation for 5-(chloromethyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]-1,2-oxazole?
The canonical SMILES for 5-(chloromethyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]-1,2-oxazole is ClCc1cc(-c2ccc(OCc3ccccn3)cc2)no1.
What is the InChIKey of 5-(chloromethyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]-1,2-oxazole?
The InChIKey is PDSUCTWLSCHEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2/c17-10-15-9-16(19-21-15)12-4-6-14(7-5-12)20-11-13-3-1-2-8-18-13/h1-9H,10-11H2.
What are the key properties of 5-(chloromethyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]-1,2-oxazole?
5-(chloromethyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]-1,2-oxazole has a molecular weight of 300.75 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]-1,2-oxazole is sourced from PubChem (CID 57498300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).