2-(1-chloroethyl)-5-(2,6-dimethoxyphenyl)-1,3-oxazole

C13H14ClNO3 — CID 65179410

IUPAC2-(1-chloroethyl)-5-(2,6-dimethoxyphenyl)-1,3-oxazole
SMILESCOc1cccc(OC)c1-c1cnc(C(C)Cl)o1
InChIInChI=1S/C13H14ClNO3/c1-8(14)13-15-7-11(18-13)12-9(16-2)5-4-6-10(12)17-3/h4-8H,1-3H3
InChIKeyMAERPUCTHAGZLO-UHFFFAOYSA-N
MW267.71 g/mol
LogP3.66
Rot. Bonds4

About 2-(1-chloroethyl)-5-(2,6-dimethoxyphenyl)-1,3-oxazole

2-(1-chloroethyl)-5-(2,6-dimethoxyphenyl)-1,3-oxazole (PubChem CID 65179410) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is 2-(1-chloroethyl)-5-(2,6-dimethoxyphenyl)-1,3-oxazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-5-(2,6-dimethoxyphenyl)-1,3-oxazole
PubChem CID65179410
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Name2-(1-chloroethyl)-5-(2,6-dimethoxyphenyl)-1,3-oxazole
SMILESCOc1cccc(OC)c1-c1cnc(C(C)Cl)o1
InChIInChI=1S/C13H14ClNO3/c1-8(14)13-15-7-11(18-13)12-9(16-2)5-4-6-10(12)17-3/h4-8H,1-3H3
InChIKeyMAERPUCTHAGZLO-UHFFFAOYSA-N
XLogP3.66
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 53.66
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 2-(1-chloroethyl)-5-(2,6-dimethoxyphenyl)-1,3-oxazole?
The IUPAC name of 2-(1-chloroethyl)-5-(2,6-dimethoxyphenyl)-1,3-oxazole (CID 65179410) is 2-(1-chloroethyl)-5-(2,6-dimethoxyphenyl)-1,3-oxazole.
What is the SMILES notation for 2-(1-chloroethyl)-5-(2,6-dimethoxyphenyl)-1,3-oxazole?
The canonical SMILES for 2-(1-chloroethyl)-5-(2,6-dimethoxyphenyl)-1,3-oxazole is COc1cccc(OC)c1-c1cnc(C(C)Cl)o1.
What is the InChIKey of 2-(1-chloroethyl)-5-(2,6-dimethoxyphenyl)-1,3-oxazole?
The InChIKey is MAERPUCTHAGZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3/c1-8(14)13-15-7-11(18-13)12-9(16-2)5-4-6-10(12)17-3/h4-8H,1-3H3.
What are the key properties of 2-(1-chloroethyl)-5-(2,6-dimethoxyphenyl)-1,3-oxazole?
2-(1-chloroethyl)-5-(2,6-dimethoxyphenyl)-1,3-oxazole has a molecular weight of 267.71 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-5-(2,6-dimethoxyphenyl)-1,3-oxazole is sourced from PubChem (CID 65179410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).