2-[(3,4-dichlorophenyl)-[(3,4-dichlorophenyl)-(oxiran-2-yl)methoxy]methyl]oxirane

C18H14Cl4O3 — CID 141260956

IUPAC2-[(3,4-dichlorophenyl)-[(3,4-dichlorophenyl)-(oxiran-2-yl)methoxy]methyl]oxirane
SMILESClc1ccc(C(OC(c2ccc(Cl)c(Cl)c2)C2CO2)C2CO2)cc1Cl
InChIInChI=1S/C18H14Cl4O3/c19-11-3-1-9(5-13(11)21)17(15-7-23-15)25-18(16-8-24-16)10-2-4-12(20)14(22)6-10/h1-6,15-18H,7-8H2
InChIKeyIYLHGFQQYCUEKA-UHFFFAOYSA-N
MW420.12 g/mol
LogP5.90
Rot. Bonds6

About 2-[(3,4-dichlorophenyl)-[(3,4-dichlorophenyl)-(oxiran-2-yl)methoxy]methyl]oxirane

2-[(3,4-dichlorophenyl)-[(3,4-dichlorophenyl)-(oxiran-2-yl)methoxy]methyl]oxirane (PubChem CID 141260956) has the molecular formula C18H14Cl4O3 and a molecular weight of 420.12 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)-[(3,4-dichlorophenyl)-(oxiran-2-yl)methoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)-[(3,4-dichlorophenyl)-(oxiran-2-yl)methoxy]methyl]oxirane
PubChem CID141260956
Molecular FormulaC18H14Cl4O3
Molecular Weight420.12 g/mol
Exact Mass417.97
IUPAC Name2-[(3,4-dichlorophenyl)-[(3,4-dichlorophenyl)-(oxiran-2-yl)methoxy]methyl]oxirane
SMILESClc1ccc(C(OC(c2ccc(Cl)c(Cl)c2)C2CO2)C2CO2)cc1Cl
InChIInChI=1S/C18H14Cl4O3/c19-11-3-1-9(5-13(11)21)17(15-7-23-15)25-18(16-8-24-16)10-2-4-12(20)14(22)6-10/h1-6,15-18H,7-8H2
InChIKeyIYLHGFQQYCUEKA-UHFFFAOYSA-N
XLogP5.90
TPSA34.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.12
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(3,4-dichlorophenyl)-[(3,4-dichlorophenyl)-(oxiran-2-yl)methoxy]methyl]oxirane?
The IUPAC name of 2-[(3,4-dichlorophenyl)-[(3,4-dichlorophenyl)-(oxiran-2-yl)methoxy]methyl]oxirane (CID 141260956) is 2-[(3,4-dichlorophenyl)-[(3,4-dichlorophenyl)-(oxiran-2-yl)methoxy]methyl]oxirane.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)-[(3,4-dichlorophenyl)-(oxiran-2-yl)methoxy]methyl]oxirane?
The canonical SMILES for 2-[(3,4-dichlorophenyl)-[(3,4-dichlorophenyl)-(oxiran-2-yl)methoxy]methyl]oxirane is Clc1ccc(C(OC(c2ccc(Cl)c(Cl)c2)C2CO2)C2CO2)cc1Cl.
What is the InChIKey of 2-[(3,4-dichlorophenyl)-[(3,4-dichlorophenyl)-(oxiran-2-yl)methoxy]methyl]oxirane?
The InChIKey is IYLHGFQQYCUEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl4O3/c19-11-3-1-9(5-13(11)21)17(15-7-23-15)25-18(16-8-24-16)10-2-4-12(20)14(22)6-10/h1-6,15-18H,7-8H2.
What are the key properties of 2-[(3,4-dichlorophenyl)-[(3,4-dichlorophenyl)-(oxiran-2-yl)methoxy]methyl]oxirane?
2-[(3,4-dichlorophenyl)-[(3,4-dichlorophenyl)-(oxiran-2-yl)methoxy]methyl]oxirane has a molecular weight of 420.12 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)-[(3,4-dichlorophenyl)-(oxiran-2-yl)methoxy]methyl]oxirane is sourced from PubChem (CID 141260956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).