2-prop-2-enyl-2-[(2,3,5,6-tetrachlorophenoxy)methyl]oxirane

C12H10Cl4O2 — CID 101293470

IUPAC2-prop-2-enyl-2-[(2,3,5,6-tetrachlorophenoxy)methyl]oxirane
SMILESC=CCC1(COc2c(Cl)c(Cl)cc(Cl)c2Cl)CO1
InChIInChI=1S/C12H10Cl4O2/c1-2-3-12(6-18-12)5-17-11-9(15)7(13)4-8(14)10(11)16/h2,4H,1,3,5-6H2
InChIKeyNRTCXWSEIAHOBH-UHFFFAOYSA-N
MW328.02 g/mol
LogP5.02
Rot. Bonds5

About 2-prop-2-enyl-2-[(2,3,5,6-tetrachlorophenoxy)methyl]oxirane

2-prop-2-enyl-2-[(2,3,5,6-tetrachlorophenoxy)methyl]oxirane (PubChem CID 101293470) has the molecular formula C12H10Cl4O2 and a molecular weight of 328.02 g/mol. Its IUPAC name is 2-prop-2-enyl-2-[(2,3,5,6-tetrachlorophenoxy)methyl]oxirane.

Molecular Properties

Compound Name2-prop-2-enyl-2-[(2,3,5,6-tetrachlorophenoxy)methyl]oxirane
PubChem CID101293470
Molecular FormulaC12H10Cl4O2
Molecular Weight328.02 g/mol
Exact Mass325.94
IUPAC Name2-prop-2-enyl-2-[(2,3,5,6-tetrachlorophenoxy)methyl]oxirane
SMILESC=CCC1(COc2c(Cl)c(Cl)cc(Cl)c2Cl)CO1
InChIInChI=1S/C12H10Cl4O2/c1-2-3-12(6-18-12)5-17-11-9(15)7(13)4-8(14)10(11)16/h2,4H,1,3,5-6H2
InChIKeyNRTCXWSEIAHOBH-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-(2,3,5,6-tetrachlorophenoxy)but-3-enyl]oxirane
CID 101293464
2,2-bis[[4-(4-chlorophenoxy)phenoxy]methyl]oxirane
CID 13295572
[(4S)-2,2-dimethyl-4-prop-2-enyl-1,3-dioxolan-4-yl]methanol
CID 14190097
2-methyl-2-[(2,4,6-tribromophenoxy)methyl]oxirane
CID 66335067
2-prop-2-enyloxirane-2-thiol
CID 173350724
1,2,3,5-tetrachloro-4-(2,3,5,6-tetrachlorophenoxy)benzene
CID 14178031
2-[(4-chlorophenoxy)methyl]-2-(2-methylbut-3-en-2-yl)oxirane
CID 21279338
3-methyl-5,5-bis(prop-2-enyl)oxolan-2-one
CID 11182979
3,4-dichloro-2,6-bis(prop-2-enyl)aniline
CID 88739383
[3-[(2,4,5-trichlorophenoxy)methyl]oxetan-3-yl]methanol
CID 111975884
3-chloro-5-fluoro-2-prop-2-enoxybenzonitrile
CID 100584500
2,2-dimethyl-5,5-bis(prop-2-enyl)-1,3-dioxane
CID 10932381

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enyl-2-[(2,3,5,6-tetrachlorophenoxy)methyl]oxirane?
The IUPAC name of 2-prop-2-enyl-2-[(2,3,5,6-tetrachlorophenoxy)methyl]oxirane (CID 101293470) is 2-prop-2-enyl-2-[(2,3,5,6-tetrachlorophenoxy)methyl]oxirane.
What is the SMILES notation for 2-prop-2-enyl-2-[(2,3,5,6-tetrachlorophenoxy)methyl]oxirane?
The canonical SMILES for 2-prop-2-enyl-2-[(2,3,5,6-tetrachlorophenoxy)methyl]oxirane is C=CCC1(COc2c(Cl)c(Cl)cc(Cl)c2Cl)CO1.
What is the InChIKey of 2-prop-2-enyl-2-[(2,3,5,6-tetrachlorophenoxy)methyl]oxirane?
The InChIKey is NRTCXWSEIAHOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl4O2/c1-2-3-12(6-18-12)5-17-11-9(15)7(13)4-8(14)10(11)16/h2,4H,1,3,5-6H2.
What are the key properties of 2-prop-2-enyl-2-[(2,3,5,6-tetrachlorophenoxy)methyl]oxirane?
2-prop-2-enyl-2-[(2,3,5,6-tetrachlorophenoxy)methyl]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-prop-2-enyl-2-[(2,3,5,6-tetrachlorophenoxy)methyl]oxirane is sourced from PubChem (CID 101293470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).