4-chloro-3-(2,2-diethoxyethoxy)-5-(1-methoxy-3-methylbutan-2-yl)-1,2-oxazole

C15H26ClNO5 — CID 146340049

IUPAC4-chloro-3-(2,2-diethoxyethoxy)-5-(1-methoxy-3-methylbutan-2-yl)-1,2-oxazole
SMILESCCOC(COc1noc(C(COC)C(C)C)c1Cl)OCC
InChIInChI=1S/C15H26ClNO5/c1-6-19-12(20-7-2)9-21-15-13(16)14(22-17-15)11(8-18-5)10(3)4/h10-12H,6-9H2,1-5H3
InChIKeyDEVAUHQIIZMEOZ-UHFFFAOYSA-N
MW335.83 g/mol
LogP3.49
Rot. Bonds11

About 4-chloro-3-(2,2-diethoxyethoxy)-5-(1-methoxy-3-methylbutan-2-yl)-1,2-oxazole

4-chloro-3-(2,2-diethoxyethoxy)-5-(1-methoxy-3-methylbutan-2-yl)-1,2-oxazole (PubChem CID 146340049) has the molecular formula C15H26ClNO5 and a molecular weight of 335.83 g/mol. Its IUPAC name is 4-chloro-3-(2,2-diethoxyethoxy)-5-(1-methoxy-3-methylbutan-2-yl)-1,2-oxazole.

Molecular Properties

Compound Name4-chloro-3-(2,2-diethoxyethoxy)-5-(1-methoxy-3-methylbutan-2-yl)-1,2-oxazole
PubChem CID146340049
Molecular FormulaC15H26ClNO5
Molecular Weight335.83 g/mol
Exact Mass335.15
IUPAC Name4-chloro-3-(2,2-diethoxyethoxy)-5-(1-methoxy-3-methylbutan-2-yl)-1,2-oxazole
SMILESCCOC(COc1noc(C(COC)C(C)C)c1Cl)OCC
InChIInChI=1S/C15H26ClNO5/c1-6-19-12(20-7-2)9-21-15-13(16)14(22-17-15)11(8-18-5)10(3)4/h10-12H,6-9H2,1-5H3
InChIKeyDEVAUHQIIZMEOZ-UHFFFAOYSA-N
XLogP3.49
TPSA62.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.83
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4-chloro-3-(2,2-diethoxyethoxy)-5-(1-methoxy-3-methylbutan-2-yl)-1,2-oxazole?
The IUPAC name of 4-chloro-3-(2,2-diethoxyethoxy)-5-(1-methoxy-3-methylbutan-2-yl)-1,2-oxazole (CID 146340049) is 4-chloro-3-(2,2-diethoxyethoxy)-5-(1-methoxy-3-methylbutan-2-yl)-1,2-oxazole.
What is the SMILES notation for 4-chloro-3-(2,2-diethoxyethoxy)-5-(1-methoxy-3-methylbutan-2-yl)-1,2-oxazole?
The canonical SMILES for 4-chloro-3-(2,2-diethoxyethoxy)-5-(1-methoxy-3-methylbutan-2-yl)-1,2-oxazole is CCOC(COc1noc(C(COC)C(C)C)c1Cl)OCC.
What is the InChIKey of 4-chloro-3-(2,2-diethoxyethoxy)-5-(1-methoxy-3-methylbutan-2-yl)-1,2-oxazole?
The InChIKey is DEVAUHQIIZMEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26ClNO5/c1-6-19-12(20-7-2)9-21-15-13(16)14(22-17-15)11(8-18-5)10(3)4/h10-12H,6-9H2,1-5H3.
What are the key properties of 4-chloro-3-(2,2-diethoxyethoxy)-5-(1-methoxy-3-methylbutan-2-yl)-1,2-oxazole?
4-chloro-3-(2,2-diethoxyethoxy)-5-(1-methoxy-3-methylbutan-2-yl)-1,2-oxazole has a molecular weight of 335.83 g/mol, XLogP of 3.49, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(2,2-diethoxyethoxy)-5-(1-methoxy-3-methylbutan-2-yl)-1,2-oxazole is sourced from PubChem (CID 146340049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).