2-(1-chloroethyl)-5-(3,5-dimethyl-1-adamantyl)-1,3-oxazole

C17H24ClNO — CID 79998687

IUPAC2-(1-chloroethyl)-5-(3,5-dimethyl-1-adamantyl)-1,3-oxazole
SMILESCC(Cl)c1ncc(C23CC4CC(C)(CC(C)(C4)C2)C3)o1
InChIInChI=1S/C17H24ClNO/c1-11(18)14-19-7-13(20-14)17-6-12-4-15(2,9-17)8-16(3,5-12)10-17/h7,11-12H,4-6,8-10H2,1-3H3
InChIKeyQPEYIDABMDOTPQ-UHFFFAOYSA-N
MW293.84 g/mol
LogP5.22
Rot. Bonds2

About 2-(1-chloroethyl)-5-(3,5-dimethyl-1-adamantyl)-1,3-oxazole

2-(1-chloroethyl)-5-(3,5-dimethyl-1-adamantyl)-1,3-oxazole (PubChem CID 79998687) has the molecular formula C17H24ClNO and a molecular weight of 293.84 g/mol. Its IUPAC name is 2-(1-chloroethyl)-5-(3,5-dimethyl-1-adamantyl)-1,3-oxazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-5-(3,5-dimethyl-1-adamantyl)-1,3-oxazole
PubChem CID79998687
Molecular FormulaC17H24ClNO
Molecular Weight293.84 g/mol
Exact Mass293.15
IUPAC Name2-(1-chloroethyl)-5-(3,5-dimethyl-1-adamantyl)-1,3-oxazole
SMILESCC(Cl)c1ncc(C23CC4CC(C)(CC(C)(C4)C2)C3)o1
InChIInChI=1S/C17H24ClNO/c1-11(18)14-19-7-13(20-14)17-6-12-4-15(2,9-17)8-16(3,5-12)10-17/h7,11-12H,4-6,8-10H2,1-3H3
InChIKeyQPEYIDABMDOTPQ-UHFFFAOYSA-N
XLogP5.22
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.84
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(3,5-dimethyl-1-adamantyl)-1,3-oxazole?
The IUPAC name of 2-(1-chloroethyl)-5-(3,5-dimethyl-1-adamantyl)-1,3-oxazole (CID 79998687) is 2-(1-chloroethyl)-5-(3,5-dimethyl-1-adamantyl)-1,3-oxazole.
What is the SMILES notation for 2-(1-chloroethyl)-5-(3,5-dimethyl-1-adamantyl)-1,3-oxazole?
The canonical SMILES for 2-(1-chloroethyl)-5-(3,5-dimethyl-1-adamantyl)-1,3-oxazole is CC(Cl)c1ncc(C23CC4CC(C)(CC(C)(C4)C2)C3)o1.
What is the InChIKey of 2-(1-chloroethyl)-5-(3,5-dimethyl-1-adamantyl)-1,3-oxazole?
The InChIKey is QPEYIDABMDOTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO/c1-11(18)14-19-7-13(20-14)17-6-12-4-15(2,9-17)8-16(3,5-12)10-17/h7,11-12H,4-6,8-10H2,1-3H3.
What are the key properties of 2-(1-chloroethyl)-5-(3,5-dimethyl-1-adamantyl)-1,3-oxazole?
2-(1-chloroethyl)-5-(3,5-dimethyl-1-adamantyl)-1,3-oxazole has a molecular weight of 293.84 g/mol, XLogP of 5.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-5-(3,5-dimethyl-1-adamantyl)-1,3-oxazole is sourced from PubChem (CID 79998687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).