4-O-(2-chloro-6-fluorophenyl) 1-O-(2,3,4-trifluorophenyl) butanedioate

C16H9ClF4O4 — CID 91736678

IUPAC4-O-(2-chloro-6-fluorophenyl) 1-O-(2,3,4-trifluorophenyl) butanedioate
SMILESO=C(CCC(=O)Oc1c(F)cccc1Cl)Oc1ccc(F)c(F)c1F
InChIInChI=1S/C16H9ClF4O4/c17-8-2-1-3-10(19)16(8)25-13(23)7-6-12(22)24-11-5-4-9(18)14(20)15(11)21/h1-5H,6-7H2
InChIKeyYOGWCONZQFPBAB-UHFFFAOYSA-N
MW376.69 g/mol
LogP4.19
Rot. Bonds5

About 4-O-(2-chloro-6-fluorophenyl) 1-O-(2,3,4-trifluorophenyl) butanedioate

4-O-(2-chloro-6-fluorophenyl) 1-O-(2,3,4-trifluorophenyl) butanedioate (PubChem CID 91736678) has the molecular formula C16H9ClF4O4 and a molecular weight of 376.69 g/mol. Its IUPAC name is 4-O-(2-chloro-6-fluorophenyl) 1-O-(2,3,4-trifluorophenyl) butanedioate.

Molecular Properties

Compound Name4-O-(2-chloro-6-fluorophenyl) 1-O-(2,3,4-trifluorophenyl) butanedioate
PubChem CID91736678
Molecular FormulaC16H9ClF4O4
Molecular Weight376.69 g/mol
Exact Mass376.01
IUPAC Name4-O-(2-chloro-6-fluorophenyl) 1-O-(2,3,4-trifluorophenyl) butanedioate
SMILESO=C(CCC(=O)Oc1c(F)cccc1Cl)Oc1ccc(F)c(F)c1F
InChIInChI=1S/C16H9ClF4O4/c17-8-2-1-3-10(19)16(8)25-13(23)7-6-12(22)24-11-5-4-9(18)14(20)15(11)21/h1-5H,6-7H2
InChIKeyYOGWCONZQFPBAB-UHFFFAOYSA-N
XLogP4.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.69
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-O-(2-chloro-6-fluorophenyl) 4-O-(2,4,6-trichlorophenyl) butanedioate
CID 91692765
1-O-(2,3-dichlorophenyl) 5-O-(2,3,4-trifluorophenyl) pentanedioate
CID 91738261
5-O-(2-chloro-6-fluorophenyl) 1-O-(2-methoxyphenyl) pentanedioate
CID 91712401
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-(3-chlorophenyl) pentanedioate
CID 91692622
1-O-(3-chlorophenyl) 5-O-(2,3,4-trifluorophenyl) pentanedioate
CID 91736060
5-O-(2-chloro-6-fluorophenyl) 1-O-(2,2-dichloroethyl) pentanedioate
CID 91709321
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
(2,3,4-trifluorophenyl) 2-hydroxyacetate
CID 117051260
5-O-(2-chloro-6-fluorophenyl) 1-O-dodecyl pentanedioate
CID 91705818
bis(2,4-dichlorophenyl) pentanedioate
CID 91739168

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-chloro-6-fluorophenyl) 1-O-(2,3,4-trifluorophenyl) butanedioate?
The IUPAC name of 4-O-(2-chloro-6-fluorophenyl) 1-O-(2,3,4-trifluorophenyl) butanedioate (CID 91736678) is 4-O-(2-chloro-6-fluorophenyl) 1-O-(2,3,4-trifluorophenyl) butanedioate.
What is the SMILES notation for 4-O-(2-chloro-6-fluorophenyl) 1-O-(2,3,4-trifluorophenyl) butanedioate?
The canonical SMILES for 4-O-(2-chloro-6-fluorophenyl) 1-O-(2,3,4-trifluorophenyl) butanedioate is O=C(CCC(=O)Oc1c(F)cccc1Cl)Oc1ccc(F)c(F)c1F.
What is the InChIKey of 4-O-(2-chloro-6-fluorophenyl) 1-O-(2,3,4-trifluorophenyl) butanedioate?
The InChIKey is YOGWCONZQFPBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF4O4/c17-8-2-1-3-10(19)16(8)25-13(23)7-6-12(22)24-11-5-4-9(18)14(20)15(11)21/h1-5H,6-7H2.
What are the key properties of 4-O-(2-chloro-6-fluorophenyl) 1-O-(2,3,4-trifluorophenyl) butanedioate?
4-O-(2-chloro-6-fluorophenyl) 1-O-(2,3,4-trifluorophenyl) butanedioate has a molecular weight of 376.69 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-chloro-6-fluorophenyl) 1-O-(2,3,4-trifluorophenyl) butanedioate is sourced from PubChem (CID 91736678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).