1-O-(2,2-dichloroethyl) 4-O-(2,4,6-trichlorophenyl) butanedioate

C12H9Cl5O4 — CID 91703008

IUPAC1-O-(2,2-dichloroethyl) 4-O-(2,4,6-trichlorophenyl) butanedioate
SMILESO=C(CCC(=O)Oc1c(Cl)cc(Cl)cc1Cl)OCC(Cl)Cl
InChIInChI=1S/C12H9Cl5O4/c13-6-3-7(14)12(8(15)4-6)21-11(19)2-1-10(18)20-5-9(16)17/h3-4,9H,1-2,5H2
InChIKeyHXCWOHWTKOYSSS-UHFFFAOYSA-N
MW394.47 g/mol
LogP4.68
Rot. Bonds6

About 1-O-(2,2-dichloroethyl) 4-O-(2,4,6-trichlorophenyl) butanedioate

1-O-(2,2-dichloroethyl) 4-O-(2,4,6-trichlorophenyl) butanedioate (PubChem CID 91703008) has the molecular formula C12H9Cl5O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is 1-O-(2,2-dichloroethyl) 4-O-(2,4,6-trichlorophenyl) butanedioate.

Molecular Properties

Compound Name1-O-(2,2-dichloroethyl) 4-O-(2,4,6-trichlorophenyl) butanedioate
PubChem CID91703008
Molecular FormulaC12H9Cl5O4
Molecular Weight394.47 g/mol
Exact Mass391.89
IUPAC Name1-O-(2,2-dichloroethyl) 4-O-(2,4,6-trichlorophenyl) butanedioate
SMILESO=C(CCC(=O)Oc1c(Cl)cc(Cl)cc1Cl)OCC(Cl)Cl
InChIInChI=1S/C12H9Cl5O4/c13-6-3-7(14)12(8(15)4-6)21-11(19)2-1-10(18)20-5-9(16)17/h3-4,9H,1-2,5H2
InChIKeyHXCWOHWTKOYSSS-UHFFFAOYSA-N
XLogP4.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-O-(2,4,6-trichlorophenyl) 1-O-(2,4,4-trimethylpentyl) butanedioate
CID 91693170
4-O-(3-chlorophenyl) 1-O-(2,2-dichloroethyl) butanedioate
CID 91701518
1-O-(3-methylbut-3-enyl) 4-O-(2,4,6-trichlorophenyl) butanedioate
CID 91694676
5-O-(2-chloro-6-fluorophenyl) 1-O-(2,2-dichloroethyl) pentanedioate
CID 91709321
1-O-[(Z)-hex-2-enyl] 4-O-(2,4,6-trichlorophenyl) butanedioate
CID 91698255
1-O-(2,3-dimethylphenyl) 4-O-(2,4,6-trichlorophenyl) butanedioate
CID 91733502
1-O-(2-chloro-6-fluorophenyl) 4-O-(2,4,6-trichlorophenyl) butanedioate
CID 91692765
4-O-octan-4-yl 1-O-(2,4,6-trichlorophenyl) butanedioate
CID 91740618
1-O-propyl 4-O-(2,3,5-trichlorophenyl) butanedioate
CID 91702584
1-O-[(3-phenoxyphenyl)methyl] 4-O-(2,4,6-trichlorophenyl) butanedioate
CID 91728163
1-O-(2-methylphenyl) 5-O-(2,4,6-trichlorophenyl) pentanedioate
CID 91733488
5-O-(4-bromophenyl) 1-O-(2,2-dichloroethyl) pentanedioate
CID 91709047

Frequently Asked Questions

What is the IUPAC name of 1-O-(2,2-dichloroethyl) 4-O-(2,4,6-trichlorophenyl) butanedioate?
The IUPAC name of 1-O-(2,2-dichloroethyl) 4-O-(2,4,6-trichlorophenyl) butanedioate (CID 91703008) is 1-O-(2,2-dichloroethyl) 4-O-(2,4,6-trichlorophenyl) butanedioate.
What is the SMILES notation for 1-O-(2,2-dichloroethyl) 4-O-(2,4,6-trichlorophenyl) butanedioate?
The canonical SMILES for 1-O-(2,2-dichloroethyl) 4-O-(2,4,6-trichlorophenyl) butanedioate is O=C(CCC(=O)Oc1c(Cl)cc(Cl)cc1Cl)OCC(Cl)Cl.
What is the InChIKey of 1-O-(2,2-dichloroethyl) 4-O-(2,4,6-trichlorophenyl) butanedioate?
The InChIKey is HXCWOHWTKOYSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl5O4/c13-6-3-7(14)12(8(15)4-6)21-11(19)2-1-10(18)20-5-9(16)17/h3-4,9H,1-2,5H2.
What are the key properties of 1-O-(2,2-dichloroethyl) 4-O-(2,4,6-trichlorophenyl) butanedioate?
1-O-(2,2-dichloroethyl) 4-O-(2,4,6-trichlorophenyl) butanedioate has a molecular weight of 394.47 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2,2-dichloroethyl) 4-O-(2,4,6-trichlorophenyl) butanedioate is sourced from PubChem (CID 91703008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).