2-[[oxiran-2-yl-(2,3,4,5,6-pentachlorophenyl)methoxy]-(2,3,4,5,6-pentachlorophenyl)methyl]oxirane

C18H8Cl10O3 — CID 139974552

IUPAC2-[[oxiran-2-yl-(2,3,4,5,6-pentachlorophenyl)methoxy]-(2,3,4,5,6-pentachlorophenyl)methyl]oxirane
SMILESClc1c(Cl)c(Cl)c(C(OC(c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)C2CO2)C2CO2)c(Cl)c1Cl
InChIInChI=1S/C18H8Cl10O3/c19-7-5(8(20)12(24)15(27)11(7)23)17(3-1-29-3)31-18(4-2-30-4)6-9(21)13(25)16(28)14(26)10(6)22/h3-4,17-18H,1-2H2
InChIKeyVBMCMAUHMVBLKR-UHFFFAOYSA-N
MW626.79 g/mol
LogP9.82
Rot. Bonds6

About 2-[[oxiran-2-yl-(2,3,4,5,6-pentachlorophenyl)methoxy]-(2,3,4,5,6-pentachlorophenyl)methyl]oxirane

2-[[oxiran-2-yl-(2,3,4,5,6-pentachlorophenyl)methoxy]-(2,3,4,5,6-pentachlorophenyl)methyl]oxirane (PubChem CID 139974552) has the molecular formula C18H8Cl10O3 and a molecular weight of 626.79 g/mol. Its IUPAC name is 2-[[oxiran-2-yl-(2,3,4,5,6-pentachlorophenyl)methoxy]-(2,3,4,5,6-pentachlorophenyl)methyl]oxirane.

Molecular Properties

Compound Name2-[[oxiran-2-yl-(2,3,4,5,6-pentachlorophenyl)methoxy]-(2,3,4,5,6-pentachlorophenyl)methyl]oxirane
PubChem CID139974552
Molecular FormulaC18H8Cl10O3
Molecular Weight626.79 g/mol
Exact Mass621.74
IUPAC Name2-[[oxiran-2-yl-(2,3,4,5,6-pentachlorophenyl)methoxy]-(2,3,4,5,6-pentachlorophenyl)methyl]oxirane
SMILESClc1c(Cl)c(Cl)c(C(OC(c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)C2CO2)C2CO2)c(Cl)c1Cl
InChIInChI=1S/C18H8Cl10O3/c19-7-5(8(20)12(24)15(27)11(7)23)17(3-1-29-3)31-18(4-2-30-4)6-9(21)13(25)16(28)14(26)10(6)22/h3-4,17-18H,1-2H2
InChIKeyVBMCMAUHMVBLKR-UHFFFAOYSA-N
XLogP9.82
TPSA34.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.79
LogP ≤ 59.82
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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CID 57056740
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CID 86733364
CID 86733364
CID 88374552
CID 88374552
CID 88778132
CID 88778132
CID 139864485
CID 139864485
CID 139864486
CID 139864486
CID 141260956
CID 141260956
CID 141260957
CID 141260957
CID 141260960
CID 141260960

Frequently Asked Questions

What is the IUPAC name of 2-[[oxiran-2-yl-(2,3,4,5,6-pentachlorophenyl)methoxy]-(2,3,4,5,6-pentachlorophenyl)methyl]oxirane?
The IUPAC name of 2-[[oxiran-2-yl-(2,3,4,5,6-pentachlorophenyl)methoxy]-(2,3,4,5,6-pentachlorophenyl)methyl]oxirane (CID 139974552) is 2-[[oxiran-2-yl-(2,3,4,5,6-pentachlorophenyl)methoxy]-(2,3,4,5,6-pentachlorophenyl)methyl]oxirane.
What is the SMILES notation for 2-[[oxiran-2-yl-(2,3,4,5,6-pentachlorophenyl)methoxy]-(2,3,4,5,6-pentachlorophenyl)methyl]oxirane?
The canonical SMILES for 2-[[oxiran-2-yl-(2,3,4,5,6-pentachlorophenyl)methoxy]-(2,3,4,5,6-pentachlorophenyl)methyl]oxirane is Clc1c(Cl)c(Cl)c(C(OC(c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)C2CO2)C2CO2)c(Cl)c1Cl.
What is the InChIKey of 2-[[oxiran-2-yl-(2,3,4,5,6-pentachlorophenyl)methoxy]-(2,3,4,5,6-pentachlorophenyl)methyl]oxirane?
The InChIKey is VBMCMAUHMVBLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8Cl10O3/c19-7-5(8(20)12(24)15(27)11(7)23)17(3-1-29-3)31-18(4-2-30-4)6-9(21)13(25)16(28)14(26)10(6)22/h3-4,17-18H,1-2H2.
What are the key properties of 2-[[oxiran-2-yl-(2,3,4,5,6-pentachlorophenyl)methoxy]-(2,3,4,5,6-pentachlorophenyl)methyl]oxirane?
2-[[oxiran-2-yl-(2,3,4,5,6-pentachlorophenyl)methoxy]-(2,3,4,5,6-pentachlorophenyl)methyl]oxirane has a molecular weight of 626.79 g/mol, XLogP of 9.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[oxiran-2-yl-(2,3,4,5,6-pentachlorophenyl)methoxy]-(2,3,4,5,6-pentachlorophenyl)methyl]oxirane is sourced from PubChem (CID 139974552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).