3-(2,6-dichlorophenyl)-5,5-diethoxy-4-methyl-4H-1,2-oxazole

C14H17Cl2NO3 — CID 102280721

IUPAC3-(2,6-dichlorophenyl)-5,5-diethoxy-4-methyl-4H-1,2-oxazole
SMILESCCOC1(OCC)ON=C(c2c(Cl)cccc2Cl)C1C
InChIInChI=1S/C14H17Cl2NO3/c1-4-18-14(19-5-2)9(3)13(17-20-14)12-10(15)7-6-8-11(12)16/h6-9H,4-5H2,1-3H3
InChIKeyZQBZZKJSILZLQT-UHFFFAOYSA-N
MW318.20 g/mol
LogP4.09
Rot. Bonds5

About 3-(2,6-dichlorophenyl)-5,5-diethoxy-4-methyl-4H-1,2-oxazole

3-(2,6-dichlorophenyl)-5,5-diethoxy-4-methyl-4H-1,2-oxazole (PubChem CID 102280721) has the molecular formula C14H17Cl2NO3 and a molecular weight of 318.20 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-5,5-diethoxy-4-methyl-4H-1,2-oxazole.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)-5,5-diethoxy-4-methyl-4H-1,2-oxazole
PubChem CID102280721
Molecular FormulaC14H17Cl2NO3
Molecular Weight318.20 g/mol
Exact Mass317.06
IUPAC Name3-(2,6-dichlorophenyl)-5,5-diethoxy-4-methyl-4H-1,2-oxazole
SMILESCCOC1(OCC)ON=C(c2c(Cl)cccc2Cl)C1C
InChIInChI=1S/C14H17Cl2NO3/c1-4-18-14(19-5-2)9(3)13(17-20-14)12-10(15)7-6-8-11(12)16/h6-9H,4-5H2,1-3H3
InChIKeyZQBZZKJSILZLQT-UHFFFAOYSA-N
XLogP4.09
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)-5,5-diethoxy-4-methyl-4H-1,2-oxazole?
The IUPAC name of 3-(2,6-dichlorophenyl)-5,5-diethoxy-4-methyl-4H-1,2-oxazole (CID 102280721) is 3-(2,6-dichlorophenyl)-5,5-diethoxy-4-methyl-4H-1,2-oxazole.
What is the SMILES notation for 3-(2,6-dichlorophenyl)-5,5-diethoxy-4-methyl-4H-1,2-oxazole?
The canonical SMILES for 3-(2,6-dichlorophenyl)-5,5-diethoxy-4-methyl-4H-1,2-oxazole is CCOC1(OCC)ON=C(c2c(Cl)cccc2Cl)C1C.
What is the InChIKey of 3-(2,6-dichlorophenyl)-5,5-diethoxy-4-methyl-4H-1,2-oxazole?
The InChIKey is ZQBZZKJSILZLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO3/c1-4-18-14(19-5-2)9(3)13(17-20-14)12-10(15)7-6-8-11(12)16/h6-9H,4-5H2,1-3H3.
What are the key properties of 3-(2,6-dichlorophenyl)-5,5-diethoxy-4-methyl-4H-1,2-oxazole?
3-(2,6-dichlorophenyl)-5,5-diethoxy-4-methyl-4H-1,2-oxazole has a molecular weight of 318.20 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichlorophenyl)-5,5-diethoxy-4-methyl-4H-1,2-oxazole is sourced from PubChem (CID 102280721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).