2-[1-(2,3,5,6-tetrachlorophenoxy)but-3-enyl]oxirane

C12H10Cl4O2 — CID 101293464

IUPAC2-[1-(2,3,5,6-tetrachlorophenoxy)but-3-enyl]oxirane
SMILESC=CCC(Oc1c(Cl)c(Cl)cc(Cl)c1Cl)C1CO1
InChIInChI=1S/C12H10Cl4O2/c1-2-3-8(9-5-17-9)18-12-10(15)6(13)4-7(14)11(12)16/h2,4,8-9H,1,3,5H2
InChIKeyLUVLRRQXINZQKW-UHFFFAOYSA-N
MW328.02 g/mol
LogP5.02
Rot. Bonds5

About 2-[1-(2,3,5,6-tetrachlorophenoxy)but-3-enyl]oxirane

2-[1-(2,3,5,6-tetrachlorophenoxy)but-3-enyl]oxirane (PubChem CID 101293464) has the molecular formula C12H10Cl4O2 and a molecular weight of 328.02 g/mol. Its IUPAC name is 2-[1-(2,3,5,6-tetrachlorophenoxy)but-3-enyl]oxirane.

Molecular Properties

Compound Name2-[1-(2,3,5,6-tetrachlorophenoxy)but-3-enyl]oxirane
PubChem CID101293464
Molecular FormulaC12H10Cl4O2
Molecular Weight328.02 g/mol
Exact Mass325.94
IUPAC Name2-[1-(2,3,5,6-tetrachlorophenoxy)but-3-enyl]oxirane
SMILESC=CCC(Oc1c(Cl)c(Cl)cc(Cl)c1Cl)C1CO1
InChIInChI=1S/C12H10Cl4O2/c1-2-3-8(9-5-17-9)18-12-10(15)6(13)4-7(14)11(12)16/h2,4,8-9H,1,3,5H2
InChIKeyLUVLRRQXINZQKW-UHFFFAOYSA-N
XLogP5.02
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.02
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[1-[1-(oxiran-2-yl)but-3-enoxy]but-3-enyl]oxirane
CID 11195175
2-[1-(2,4-dibromophenoxy)but-3-enyl]oxirane
CID 101293373
2-prop-2-enyl-2-[(2,3,5,6-tetrachlorophenoxy)methyl]oxirane
CID 101293470
1-(oxiran-2-yl)but-3-en-1-ol
CID 11126217
2-[1-[4-[2-[3,5-dimethyl-4-[1-(oxiran-2-yl)propoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]propyl]oxirane
CID 87443156
2-(2,3,4,5-tetrachlorophenyl)oxirane
CID 22906676
2-[[oxiran-2-yl-(3-prop-2-enylphenyl)methoxy]-(3-prop-2-enylphenyl)methyl]oxirane
CID 169094916
2-[1-[2,6-ditert-butyl-4-[2-[3,5-ditert-butyl-4-[1-(oxiran-2-yl)propoxy]phenyl]propan-2-yl]phenoxy]propyl]oxirane
CID 87442484
1,2,3,5-tetrachloro-4-(2,3,5,6-tetrachlorophenoxy)benzene
CID 14178031
(1R)-1-(3-chloro-4-fluorophenyl)but-3-en-1-ol
CID 95011857
2-[[oxiran-2-yl-(2-prop-2-enoxyphenyl)methoxy]-(2-prop-2-enoxyphenyl)methyl]oxirane
CID 141319005
1-(3-chloro-4,5-dimethoxyphenyl)but-3-en-1-ol
CID 61380155

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3,5,6-tetrachlorophenoxy)but-3-enyl]oxirane?
The IUPAC name of 2-[1-(2,3,5,6-tetrachlorophenoxy)but-3-enyl]oxirane (CID 101293464) is 2-[1-(2,3,5,6-tetrachlorophenoxy)but-3-enyl]oxirane.
What is the SMILES notation for 2-[1-(2,3,5,6-tetrachlorophenoxy)but-3-enyl]oxirane?
The canonical SMILES for 2-[1-(2,3,5,6-tetrachlorophenoxy)but-3-enyl]oxirane is C=CCC(Oc1c(Cl)c(Cl)cc(Cl)c1Cl)C1CO1.
What is the InChIKey of 2-[1-(2,3,5,6-tetrachlorophenoxy)but-3-enyl]oxirane?
The InChIKey is LUVLRRQXINZQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl4O2/c1-2-3-8(9-5-17-9)18-12-10(15)6(13)4-7(14)11(12)16/h2,4,8-9H,1,3,5H2.
What are the key properties of 2-[1-(2,3,5,6-tetrachlorophenoxy)but-3-enyl]oxirane?
2-[1-(2,3,5,6-tetrachlorophenoxy)but-3-enyl]oxirane has a molecular weight of 328.02 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3,5,6-tetrachlorophenoxy)but-3-enyl]oxirane is sourced from PubChem (CID 101293464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).