1-O-(2-chloro-6-fluorophenyl) 4-O-(2,4,6-trichlorophenyl) butanedioate

C16H9Cl4FO4 — CID 91692765

IUPAC1-O-(2-chloro-6-fluorophenyl) 4-O-(2,4,6-trichlorophenyl) butanedioate
SMILESO=C(CCC(=O)Oc1c(Cl)cc(Cl)cc1Cl)Oc1c(F)cccc1Cl
InChIInChI=1S/C16H9Cl4FO4/c17-8-6-10(19)15(11(20)7-8)24-13(22)4-5-14(23)25-16-9(18)2-1-3-12(16)21/h1-3,6-7H,4-5H2
InChIKeyUIXRSBCVRCOZMB-UHFFFAOYSA-N
MW426.05 g/mol
LogP5.73
Rot. Bonds5

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

1-O-(2-chloro-6-fluorophenyl) 4-O-(2,4,6-trichlorophenyl) butanedioate (PubChem CID 91692765) has the molecular formula C16H9Cl4FO4 and a molecular weight of 426.05 g/mol. Its IUPAC name is 1-O-(2-chloro-6-fluorophenyl) 4-O-(2,4,6-trichlorophenyl) butanedioate.

Molecular Properties

Compound Name1-O-(2-chloro-6-fluorophenyl) 4-O-(2,4,6-trichlorophenyl) butanedioate
PubChem CID91692765
Molecular FormulaC16H9Cl4FO4
Molecular Weight426.05 g/mol
Exact Mass423.92
IUPAC Name1-O-(2-chloro-6-fluorophenyl) 4-O-(2,4,6-trichlorophenyl) butanedioate
SMILESO=C(CCC(=O)Oc1c(Cl)cc(Cl)cc1Cl)Oc1c(F)cccc1Cl
InChIInChI=1S/C16H9Cl4FO4/c17-8-6-10(19)15(11(20)7-8)24-13(22)4-5-14(23)25-16-9(18)2-1-3-12(16)21/h1-3,6-7H,4-5H2
InChIKeyUIXRSBCVRCOZMB-UHFFFAOYSA-N
XLogP5.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.05
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-O-(2-chloro-6-fluorophenyl) 1-O-(2,3,4-trifluorophenyl) butanedioate
CID 91736678
5-O-(2-chloro-6-fluorophenyl) 1-O-(3-chlorophenyl) pentanedioate
CID 91692622
1-O-(2-chloro-6-fluorophenyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
CID 91732359
5-O-(2-chloro-6-fluorophenyl) 1-O-(2,2-dichloroethyl) pentanedioate
CID 91709321
bis(2,6-dichlorophenyl) heptanedioate
CID 91712714
1-O-(3-fluorophenyl) 5-O-(2,4,6-trichlorophenyl) pentanedioate
CID 91734051
5-O-(2-chloro-6-fluorophenyl) 1-O-(2-methoxyphenyl) pentanedioate
CID 91712401
1-O-(2-chloro-6-fluorophenyl) 5-O-(2,4-dimethylpentan-3-yl) pentanedioate
CID 91738017
1-O-(2-chloro-6-fluorophenyl) 4-O-heptan-3-yl butanedioate
CID 91736515
1-O-(2,3-dimethylphenyl) 4-O-(2,4,6-trichlorophenyl) butanedioate
CID 91733502
5-O-(2-chloro-6-fluorophenyl) 1-O-dodecyl pentanedioate
CID 91705818
5-O-(2-chloro-6-fluorophenyl) 1-O-[(E)-pent-2-enyl] pentanedioate
CID 91706459

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-chloro-6-fluorophenyl) 4-O-(2,4,6-trichlorophenyl) butanedioate?
The IUPAC name of 1-O-(2-chloro-6-fluorophenyl) 4-O-(2,4,6-trichlorophenyl) butanedioate (CID 91692765) is 1-O-(2-chloro-6-fluorophenyl) 4-O-(2,4,6-trichlorophenyl) butanedioate.
What is the SMILES notation for 1-O-(2-chloro-6-fluorophenyl) 4-O-(2,4,6-trichlorophenyl) butanedioate?
The canonical SMILES for 1-O-(2-chloro-6-fluorophenyl) 4-O-(2,4,6-trichlorophenyl) butanedioate is O=C(CCC(=O)Oc1c(Cl)cc(Cl)cc1Cl)Oc1c(F)cccc1Cl.
What is the InChIKey of 1-O-(2-chloro-6-fluorophenyl) 4-O-(2,4,6-trichlorophenyl) butanedioate?
The InChIKey is UIXRSBCVRCOZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl4FO4/c17-8-6-10(19)15(11(20)7-8)24-13(22)4-5-14(23)25-16-9(18)2-1-3-12(16)21/h1-3,6-7H,4-5H2.
What are the key properties of 1-O-(2-chloro-6-fluorophenyl) 4-O-(2,4,6-trichlorophenyl) butanedioate?
1-O-(2-chloro-6-fluorophenyl) 4-O-(2,4,6-trichlorophenyl) butanedioate has a molecular weight of 426.05 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-chloro-6-fluorophenyl) 4-O-(2,4,6-trichlorophenyl) butanedioate is sourced from PubChem (CID 91692765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).