2-[[4-(1,1,2,2,3,3-hexachloropropyl)phenoxy]methyl]oxirane

C12H10Cl6O2 — CID 87501537

IUPAC2-[[4-(1,1,2,2,3,3-hexachloropropyl)phenoxy]methyl]oxirane
SMILESClC(Cl)C(Cl)(Cl)C(Cl)(Cl)c1ccc(OCC2CO2)cc1
InChIInChI=1S/C12H10Cl6O2/c13-10(14)12(17,18)11(15,16)7-1-3-8(4-2-7)19-5-9-6-20-9/h1-4,9-10H,5-6H2
InChIKeyHFVCETHTNBWZNK-UHFFFAOYSA-N
MW398.93 g/mol
LogP5.07
Rot. Bonds6

About 2-[[4-(1,1,2,2,3,3-hexachloropropyl)phenoxy]methyl]oxirane

2-[[4-(1,1,2,2,3,3-hexachloropropyl)phenoxy]methyl]oxirane (PubChem CID 87501537) has the molecular formula C12H10Cl6O2 and a molecular weight of 398.93 g/mol. Its IUPAC name is 2-[[4-(1,1,2,2,3,3-hexachloropropyl)phenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[4-(1,1,2,2,3,3-hexachloropropyl)phenoxy]methyl]oxirane
PubChem CID87501537
Molecular FormulaC12H10Cl6O2
Molecular Weight398.93 g/mol
Exact Mass395.88
IUPAC Name2-[[4-(1,1,2,2,3,3-hexachloropropyl)phenoxy]methyl]oxirane
SMILESClC(Cl)C(Cl)(Cl)C(Cl)(Cl)c1ccc(OCC2CO2)cc1
InChIInChI=1S/C12H10Cl6O2/c13-10(14)12(17,18)11(15,16)7-1-3-8(4-2-7)19-5-9-6-20-9/h1-4,9-10H,5-6H2
InChIKeyHFVCETHTNBWZNK-UHFFFAOYSA-N
XLogP5.07
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.93
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
2-[[4-[1,1-bis[4-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]ethyl]phenoxy]methyl]oxirane
CID 90352627
2-(oxiran-2-ylmethoxymethyl)oxirane;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane
CID 18780787
bis(oxiran-2-yl)-[4-(oxiran-2-ylmethoxy)phenyl]methanamine
CID 88585031
2-[[4-(1,1,2,2,3,3-hexafluoropropyl)phenoxy]methyl]oxirane
CID 87789221
2-[[4-(2,2,4,4-tetramethylpentan-3-yl)phenoxy]methyl]oxirane
CID 123506072
4-[2-[4-[[(2S)-oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenol
CID 88996492
1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 159105635
2-[2-(oxiran-2-ylmethoxy)ethoxymethyl]oxirane;2-[[4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 146313445
bis[4-(oxiran-2-ylmethoxy)phenyl]diazene
CID 4055525
2-[[4-[4-(oxiran-2-ylmethoxy)phenyl]sulfanyloxysulfanylphenoxy]methyl]oxirane
CID 21248194
1,3-bis[4-(oxiran-2-ylmethoxy)phenoxy]propan-2-ol
CID 59079287

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,1,2,2,3,3-hexachloropropyl)phenoxy]methyl]oxirane?
The IUPAC name of 2-[[4-(1,1,2,2,3,3-hexachloropropyl)phenoxy]methyl]oxirane (CID 87501537) is 2-[[4-(1,1,2,2,3,3-hexachloropropyl)phenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[4-(1,1,2,2,3,3-hexachloropropyl)phenoxy]methyl]oxirane?
The canonical SMILES for 2-[[4-(1,1,2,2,3,3-hexachloropropyl)phenoxy]methyl]oxirane is ClC(Cl)C(Cl)(Cl)C(Cl)(Cl)c1ccc(OCC2CO2)cc1.
What is the InChIKey of 2-[[4-(1,1,2,2,3,3-hexachloropropyl)phenoxy]methyl]oxirane?
The InChIKey is HFVCETHTNBWZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl6O2/c13-10(14)12(17,18)11(15,16)7-1-3-8(4-2-7)19-5-9-6-20-9/h1-4,9-10H,5-6H2.
What are the key properties of 2-[[4-(1,1,2,2,3,3-hexachloropropyl)phenoxy]methyl]oxirane?
2-[[4-(1,1,2,2,3,3-hexachloropropyl)phenoxy]methyl]oxirane has a molecular weight of 398.93 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,1,2,2,3,3-hexachloropropyl)phenoxy]methyl]oxirane is sourced from PubChem (CID 87501537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).