2,2-bis[[4-(4-chlorophenoxy)phenoxy]methyl]oxirane

C28H22Cl2O5 — CID 13295572

IUPAC2,2-bis[[4-(4-chlorophenoxy)phenoxy]methyl]oxirane
SMILESClc1ccc(Oc2ccc(OCC3(COc4ccc(Oc5ccc(Cl)cc5)cc4)CO3)cc2)cc1
InChIInChI=1S/C28H22Cl2O5/c29-20-1-5-24(6-2-20)34-26-13-9-22(10-14-26)31-17-28(19-33-28)18-32-23-11-15-27(16-12-23)35-25-7-3-21(30)4-8-25/h1-16H,17-19H2
InChIKeyKIFWRRUYAFEFHI-UHFFFAOYSA-N
MW509.39 g/mol
LogP7.80
Rot. Bonds10

About 2,2-bis[[4-(4-chlorophenoxy)phenoxy]methyl]oxirane

2,2-bis[[4-(4-chlorophenoxy)phenoxy]methyl]oxirane (PubChem CID 13295572) has the molecular formula C28H22Cl2O5 and a molecular weight of 509.39 g/mol. Its IUPAC name is 2,2-bis[[4-(4-chlorophenoxy)phenoxy]methyl]oxirane.

Molecular Properties

Compound Name2,2-bis[[4-(4-chlorophenoxy)phenoxy]methyl]oxirane
PubChem CID13295572
Molecular FormulaC28H22Cl2O5
Molecular Weight509.39 g/mol
Exact Mass508.08
IUPAC Name2,2-bis[[4-(4-chlorophenoxy)phenoxy]methyl]oxirane
SMILESClc1ccc(Oc2ccc(OCC3(COc4ccc(Oc5ccc(Cl)cc5)cc4)CO3)cc2)cc1
InChIInChI=1S/C28H22Cl2O5/c29-20-1-5-24(6-2-20)34-26-13-9-22(10-14-26)31-17-28(19-33-28)18-32-23-11-15-27(16-12-23)35-25-7-3-21(30)4-8-25/h1-16H,17-19H2
InChIKeyKIFWRRUYAFEFHI-UHFFFAOYSA-N
XLogP7.80
TPSA49.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.39
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis[[4-(4-chlorophenoxy)phenoxy]methyl]oxirane?
The IUPAC name of 2,2-bis[[4-(4-chlorophenoxy)phenoxy]methyl]oxirane (CID 13295572) is 2,2-bis[[4-(4-chlorophenoxy)phenoxy]methyl]oxirane.
What is the SMILES notation for 2,2-bis[[4-(4-chlorophenoxy)phenoxy]methyl]oxirane?
The canonical SMILES for 2,2-bis[[4-(4-chlorophenoxy)phenoxy]methyl]oxirane is Clc1ccc(Oc2ccc(OCC3(COc4ccc(Oc5ccc(Cl)cc5)cc4)CO3)cc2)cc1.
What is the InChIKey of 2,2-bis[[4-(4-chlorophenoxy)phenoxy]methyl]oxirane?
The InChIKey is KIFWRRUYAFEFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl2O5/c29-20-1-5-24(6-2-20)34-26-13-9-22(10-14-26)31-17-28(19-33-28)18-32-23-11-15-27(16-12-23)35-25-7-3-21(30)4-8-25/h1-16H,17-19H2.
What are the key properties of 2,2-bis[[4-(4-chlorophenoxy)phenoxy]methyl]oxirane?
2,2-bis[[4-(4-chlorophenoxy)phenoxy]methyl]oxirane has a molecular weight of 509.39 g/mol, XLogP of 7.80, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[[4-(4-chlorophenoxy)phenoxy]methyl]oxirane is sourced from PubChem (CID 13295572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).