4-(2-cyclopropylethyl)-1-[3-(oxan-2-yloxy)phenyl]-2-oxabicyclo[2.2.2]octane

C23H32O3 — CID 129068332

IUPAC4-(2-cyclopropylethyl)-1-[3-(oxan-2-yloxy)phenyl]-2-oxabicyclo[2.2.2]octane
SMILESc1cc(OC2CCCCO2)cc(C23CCC(CCC4CC4)(CC2)CO3)c1
InChIInChI=1S/C23H32O3/c1-2-15-24-21(6-1)26-20-5-3-4-19(16-20)23-13-11-22(12-14-23,17-25-23)10-9-18-7-8-18/h3-5,16,18,21H,1-2,6-15,17H2
InChIKeyLUOVRXVENQMBQU-UHFFFAOYSA-N
MW356.51 g/mol
LogP5.57
Rot. Bonds6

About 4-(2-cyclopropylethyl)-1-[3-(oxan-2-yloxy)phenyl]-2-oxabicyclo[2.2.2]octane

4-(2-cyclopropylethyl)-1-[3-(oxan-2-yloxy)phenyl]-2-oxabicyclo[2.2.2]octane (PubChem CID 129068332) has the molecular formula C23H32O3 and a molecular weight of 356.51 g/mol. Its IUPAC name is 4-(2-cyclopropylethyl)-1-[3-(oxan-2-yloxy)phenyl]-2-oxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name4-(2-cyclopropylethyl)-1-[3-(oxan-2-yloxy)phenyl]-2-oxabicyclo[2.2.2]octane
PubChem CID129068332
Molecular FormulaC23H32O3
Molecular Weight356.51 g/mol
Exact Mass356.24
IUPAC Name4-(2-cyclopropylethyl)-1-[3-(oxan-2-yloxy)phenyl]-2-oxabicyclo[2.2.2]octane
SMILESc1cc(OC2CCCCO2)cc(C23CCC(CCC4CC4)(CC2)CO3)c1
InChIInChI=1S/C23H32O3/c1-2-15-24-21(6-1)26-20-5-3-4-19(16-20)23-13-11-22(12-14-23,17-25-23)10-9-18-7-8-18/h3-5,16,18,21H,1-2,6-15,17H2
InChIKeyLUOVRXVENQMBQU-UHFFFAOYSA-N
XLogP5.57
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.51
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclopropylethyl)-1-[3-(oxan-2-yloxy)phenyl]-2-oxabicyclo[2.2.2]octane?
The IUPAC name of 4-(2-cyclopropylethyl)-1-[3-(oxan-2-yloxy)phenyl]-2-oxabicyclo[2.2.2]octane (CID 129068332) is 4-(2-cyclopropylethyl)-1-[3-(oxan-2-yloxy)phenyl]-2-oxabicyclo[2.2.2]octane.
What is the SMILES notation for 4-(2-cyclopropylethyl)-1-[3-(oxan-2-yloxy)phenyl]-2-oxabicyclo[2.2.2]octane?
The canonical SMILES for 4-(2-cyclopropylethyl)-1-[3-(oxan-2-yloxy)phenyl]-2-oxabicyclo[2.2.2]octane is c1cc(OC2CCCCO2)cc(C23CCC(CCC4CC4)(CC2)CO3)c1.
What is the InChIKey of 4-(2-cyclopropylethyl)-1-[3-(oxan-2-yloxy)phenyl]-2-oxabicyclo[2.2.2]octane?
The InChIKey is LUOVRXVENQMBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O3/c1-2-15-24-21(6-1)26-20-5-3-4-19(16-20)23-13-11-22(12-14-23,17-25-23)10-9-18-7-8-18/h3-5,16,18,21H,1-2,6-15,17H2.
What are the key properties of 4-(2-cyclopropylethyl)-1-[3-(oxan-2-yloxy)phenyl]-2-oxabicyclo[2.2.2]octane?
4-(2-cyclopropylethyl)-1-[3-(oxan-2-yloxy)phenyl]-2-oxabicyclo[2.2.2]octane has a molecular weight of 356.51 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclopropylethyl)-1-[3-(oxan-2-yloxy)phenyl]-2-oxabicyclo[2.2.2]octane is sourced from PubChem (CID 129068332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).