4-O-(3-chlorophenyl) 1-O-(2,2-dichloroethyl) butanedioate

C12H11Cl3O4 — CID 91701518

IUPAC4-O-(3-chlorophenyl) 1-O-(2,2-dichloroethyl) butanedioate
SMILESO=C(CCC(=O)Oc1cccc(Cl)c1)OCC(Cl)Cl
InChIInChI=1S/C12H11Cl3O4/c13-8-2-1-3-9(6-8)19-12(17)5-4-11(16)18-7-10(14)15/h1-3,6,10H,4-5,7H2
InChIKeyFFKWHAMGQPJLMF-UHFFFAOYSA-N
MW325.57 g/mol
LogP3.37
Rot. Bonds6

About 4-O-(3-chlorophenyl) 1-O-(2,2-dichloroethyl) butanedioate

4-O-(3-chlorophenyl) 1-O-(2,2-dichloroethyl) butanedioate (PubChem CID 91701518) has the molecular formula C12H11Cl3O4 and a molecular weight of 325.57 g/mol. Its IUPAC name is 4-O-(3-chlorophenyl) 1-O-(2,2-dichloroethyl) butanedioate.

Molecular Properties

Compound Name4-O-(3-chlorophenyl) 1-O-(2,2-dichloroethyl) butanedioate
PubChem CID91701518
Molecular FormulaC12H11Cl3O4
Molecular Weight325.57 g/mol
Exact Mass323.97
IUPAC Name4-O-(3-chlorophenyl) 1-O-(2,2-dichloroethyl) butanedioate
SMILESO=C(CCC(=O)Oc1cccc(Cl)c1)OCC(Cl)Cl
InChIInChI=1S/C12H11Cl3O4/c13-8-2-1-3-9(6-8)19-12(17)5-4-11(16)18-7-10(14)15/h1-3,6,10H,4-5,7H2
InChIKeyFFKWHAMGQPJLMF-UHFFFAOYSA-N
XLogP3.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.57
LogP ≤ 53.37
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

1-O-(2,2-dichloroethyl) 5-O-(3-ethylphenyl) pentanedioate
CID 91711661
1-O-(2,2-dichloroethyl) 4-O-(2,4,6-trichlorophenyl) butanedioate
CID 91703008
(3-chlorophenyl) 2-hydroxyacetate
CID 130620336
(3-chlorophenyl) 5-hydroxypentanoate
CID 174546388
(3-chlorophenyl) 3-(3-chlorophenyl)propanoate
CID 1407466
1-O-(3-chlorophenyl) 4-O-(3,3-dimethylbutan-2-yl) butanedioate
CID 91734296
4-O-(3-chlorophenyl) 1-O-[(E)-3-phenylprop-2-enyl] butanedioate
CID 91709902
10-O-(3-chlorophenyl) 1-O-nonyl decanedioate
CID 91729529
10-O-(3-chlorophenyl) 1-O-octyl decanedioate
CID 91729484
1-O-(3-chlorophenyl) 5-O-naphthalen-2-yl pentanedioate
CID 91718930
1-O-(3-chlorophenyl) 5-O-(2-methylphenyl) pentanedioate
CID 91733443
1-O-(3-chlorophenyl) 5-O-(3-methylbutan-2-yl) pentanedioate
CID 91709174

Frequently Asked Questions

What is the IUPAC name of 4-O-(3-chlorophenyl) 1-O-(2,2-dichloroethyl) butanedioate?
The IUPAC name of 4-O-(3-chlorophenyl) 1-O-(2,2-dichloroethyl) butanedioate (CID 91701518) is 4-O-(3-chlorophenyl) 1-O-(2,2-dichloroethyl) butanedioate.
What is the SMILES notation for 4-O-(3-chlorophenyl) 1-O-(2,2-dichloroethyl) butanedioate?
The canonical SMILES for 4-O-(3-chlorophenyl) 1-O-(2,2-dichloroethyl) butanedioate is O=C(CCC(=O)Oc1cccc(Cl)c1)OCC(Cl)Cl.
What is the InChIKey of 4-O-(3-chlorophenyl) 1-O-(2,2-dichloroethyl) butanedioate?
The InChIKey is FFKWHAMGQPJLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl3O4/c13-8-2-1-3-9(6-8)19-12(17)5-4-11(16)18-7-10(14)15/h1-3,6,10H,4-5,7H2.
What are the key properties of 4-O-(3-chlorophenyl) 1-O-(2,2-dichloroethyl) butanedioate?
4-O-(3-chlorophenyl) 1-O-(2,2-dichloroethyl) butanedioate has a molecular weight of 325.57 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(3-chlorophenyl) 1-O-(2,2-dichloroethyl) butanedioate is sourced from PubChem (CID 91701518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).