3-ethyl-3-[[(3-ethyloxetan-3-yl)-(2,3,4,5,6-pentachlorophenyl)methoxy]-(2,3,4,5,6-pentachlorophenyl)methyl]oxetane

C24H20Cl10O3 — CID 57056740

IUPAC3-ethyl-3-[[(3-ethyloxetan-3-yl)-(2,3,4,5,6-pentachlorophenyl)methoxy]-(2,3,4,5,6-pentachlorophenyl)methyl]oxetane
SMILESCCC1(C(OC(c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)C2(CC)COC2)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)COC1
InChIInChI=1S/C24H20Cl10O3/c1-3-23(5-35-6-23)21(9-11(25)15(29)19(33)16(30)12(9)26)37-22(24(4-2)7-36-8-24)10-13(27)17(31)20(34)18(32)14(10)28/h21-22H,3-8H2,1-2H3
InChIKeyCEBZDVVPGOSVKB-UHFFFAOYSA-N
MW710.95 g/mol
LogP11.87
Rot. Bonds8

About 3-ethyl-3-[[(3-ethyloxetan-3-yl)-(2,3,4,5,6-pentachlorophenyl)methoxy]-(2,3,4,5,6-pentachlorophenyl)methyl]oxetane

3-ethyl-3-[[(3-ethyloxetan-3-yl)-(2,3,4,5,6-pentachlorophenyl)methoxy]-(2,3,4,5,6-pentachlorophenyl)methyl]oxetane (PubChem CID 57056740) has the molecular formula C24H20Cl10O3 and a molecular weight of 710.95 g/mol. Its IUPAC name is 3-ethyl-3-[[(3-ethyloxetan-3-yl)-(2,3,4,5,6-pentachlorophenyl)methoxy]-(2,3,4,5,6-pentachlorophenyl)methyl]oxetane.

Molecular Properties

Compound Name3-ethyl-3-[[(3-ethyloxetan-3-yl)-(2,3,4,5,6-pentachlorophenyl)methoxy]-(2,3,4,5,6-pentachlorophenyl)methyl]oxetane
PubChem CID57056740
Molecular FormulaC24H20Cl10O3
Molecular Weight710.95 g/mol
Exact Mass705.83
IUPAC Name3-ethyl-3-[[(3-ethyloxetan-3-yl)-(2,3,4,5,6-pentachlorophenyl)methoxy]-(2,3,4,5,6-pentachlorophenyl)methyl]oxetane
SMILESCCC1(C(OC(c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)C2(CC)COC2)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)COC1
InChIInChI=1S/C24H20Cl10O3/c1-3-23(5-35-6-23)21(9-11(25)15(29)19(33)16(30)12(9)26)37-22(24(4-2)7-36-8-24)10-13(27)17(31)20(34)18(32)14(10)28/h21-22H,3-8H2,1-2H3
InChIKeyCEBZDVVPGOSVKB-UHFFFAOYSA-N
XLogP11.87
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.95
LogP ≤ 511.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-[[(3-ethyloxetan-3-yl)-(2,3,4,5,6-pentachlorophenyl)methoxy]-(2,3,4,5,6-pentachlorophenyl)methyl]oxetane?
The IUPAC name of 3-ethyl-3-[[(3-ethyloxetan-3-yl)-(2,3,4,5,6-pentachlorophenyl)methoxy]-(2,3,4,5,6-pentachlorophenyl)methyl]oxetane (CID 57056740) is 3-ethyl-3-[[(3-ethyloxetan-3-yl)-(2,3,4,5,6-pentachlorophenyl)methoxy]-(2,3,4,5,6-pentachlorophenyl)methyl]oxetane.
What is the SMILES notation for 3-ethyl-3-[[(3-ethyloxetan-3-yl)-(2,3,4,5,6-pentachlorophenyl)methoxy]-(2,3,4,5,6-pentachlorophenyl)methyl]oxetane?
The canonical SMILES for 3-ethyl-3-[[(3-ethyloxetan-3-yl)-(2,3,4,5,6-pentachlorophenyl)methoxy]-(2,3,4,5,6-pentachlorophenyl)methyl]oxetane is CCC1(C(OC(c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)C2(CC)COC2)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)COC1.
What is the InChIKey of 3-ethyl-3-[[(3-ethyloxetan-3-yl)-(2,3,4,5,6-pentachlorophenyl)methoxy]-(2,3,4,5,6-pentachlorophenyl)methyl]oxetane?
The InChIKey is CEBZDVVPGOSVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl10O3/c1-3-23(5-35-6-23)21(9-11(25)15(29)19(33)16(30)12(9)26)37-22(24(4-2)7-36-8-24)10-13(27)17(31)20(34)18(32)14(10)28/h21-22H,3-8H2,1-2H3.
What are the key properties of 3-ethyl-3-[[(3-ethyloxetan-3-yl)-(2,3,4,5,6-pentachlorophenyl)methoxy]-(2,3,4,5,6-pentachlorophenyl)methyl]oxetane?
3-ethyl-3-[[(3-ethyloxetan-3-yl)-(2,3,4,5,6-pentachlorophenyl)methoxy]-(2,3,4,5,6-pentachlorophenyl)methyl]oxetane has a molecular weight of 710.95 g/mol, XLogP of 11.87, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-[[(3-ethyloxetan-3-yl)-(2,3,4,5,6-pentachlorophenyl)methoxy]-(2,3,4,5,6-pentachlorophenyl)methyl]oxetane is sourced from PubChem (CID 57056740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).