2-[[4-(4-chlorophenoxy)phenoxy]methyl]-7-oxabicyclo[2.2.1]heptane

C19H19ClO3 — CID 167991484

IUPAC2-[[4-(4-chlorophenoxy)phenoxy]methyl]-7-oxabicyclo[2.2.1]heptane
SMILESClc1ccc(Oc2ccc(OCC3CC4CCC3O4)cc2)cc1
InChIInChI=1S/C19H19ClO3/c20-14-1-3-16(4-2-14)22-17-7-5-15(6-8-17)21-12-13-11-18-9-10-19(13)23-18/h1-8,13,18-19H,9-12H2
InChIKeyXETUDZWYPUUERM-UHFFFAOYSA-N
MW330.81 g/mol
LogP5.08
Rot. Bonds5

About 2-[[4-(4-chlorophenoxy)phenoxy]methyl]-7-oxabicyclo[2.2.1]heptane

2-[[4-(4-chlorophenoxy)phenoxy]methyl]-7-oxabicyclo[2.2.1]heptane (PubChem CID 167991484) has the molecular formula C19H19ClO3 and a molecular weight of 330.81 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenoxy)phenoxy]methyl]-7-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[[4-(4-chlorophenoxy)phenoxy]methyl]-7-oxabicyclo[2.2.1]heptane
PubChem CID167991484
Molecular FormulaC19H19ClO3
Molecular Weight330.81 g/mol
Exact Mass330.10
IUPAC Name2-[[4-(4-chlorophenoxy)phenoxy]methyl]-7-oxabicyclo[2.2.1]heptane
SMILESClc1ccc(Oc2ccc(OCC3CC4CCC3O4)cc2)cc1
InChIInChI=1S/C19H19ClO3/c20-14-1-3-16(4-2-14)22-17-7-5-15(6-8-17)21-12-13-11-18-9-10-19(13)23-18/h1-8,13,18-19H,9-12H2
InChIKeyXETUDZWYPUUERM-UHFFFAOYSA-N
XLogP5.08
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.81
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenoxy)phenoxy]methyl]-7-oxabicyclo[2.2.1]heptane?
The IUPAC name of 2-[[4-(4-chlorophenoxy)phenoxy]methyl]-7-oxabicyclo[2.2.1]heptane (CID 167991484) is 2-[[4-(4-chlorophenoxy)phenoxy]methyl]-7-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[[4-(4-chlorophenoxy)phenoxy]methyl]-7-oxabicyclo[2.2.1]heptane?
The canonical SMILES for 2-[[4-(4-chlorophenoxy)phenoxy]methyl]-7-oxabicyclo[2.2.1]heptane is Clc1ccc(Oc2ccc(OCC3CC4CCC3O4)cc2)cc1.
What is the InChIKey of 2-[[4-(4-chlorophenoxy)phenoxy]methyl]-7-oxabicyclo[2.2.1]heptane?
The InChIKey is XETUDZWYPUUERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClO3/c20-14-1-3-16(4-2-14)22-17-7-5-15(6-8-17)21-12-13-11-18-9-10-19(13)23-18/h1-8,13,18-19H,9-12H2.
What are the key properties of 2-[[4-(4-chlorophenoxy)phenoxy]methyl]-7-oxabicyclo[2.2.1]heptane?
2-[[4-(4-chlorophenoxy)phenoxy]methyl]-7-oxabicyclo[2.2.1]heptane has a molecular weight of 330.81 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenoxy)phenoxy]methyl]-7-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 167991484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).