1-O-[2-fluoro-3-(trifluoromethyl)phenyl] 5-O-(2,4,6-trichlorophenyl) pentanedioate

C18H11Cl3F4O4 — CID 91740492

IUPAC1-O-[2-fluoro-3-(trifluoromethyl)phenyl] 5-O-(2,4,6-trichlorophenyl) pentanedioate
SMILESO=C(CCCC(=O)Oc1c(Cl)cc(Cl)cc1Cl)Oc1cccc(C(F)(F)F)c1F
InChIInChI=1S/C18H11Cl3F4O4/c19-9-7-11(20)17(12(21)8-9)29-15(27)6-2-5-14(26)28-13-4-1-3-10(16(13)22)18(23,24)25/h1,3-4,7-8H,2,5-6H2
InChIKeyGVQIEWLTRYRNEQ-UHFFFAOYSA-N
MW473.63 g/mol
LogP6.49
Rot. Bonds6

About 1-O-[2-fluoro-3-(trifluoromethyl)phenyl] 5-O-(2,4,6-trichlorophenyl) pentanedioate

1-O-[2-fluoro-3-(trifluoromethyl)phenyl] 5-O-(2,4,6-trichlorophenyl) pentanedioate (PubChem CID 91740492) has the molecular formula C18H11Cl3F4O4 and a molecular weight of 473.63 g/mol. Its IUPAC name is 1-O-[2-fluoro-3-(trifluoromethyl)phenyl] 5-O-(2,4,6-trichlorophenyl) pentanedioate.

Molecular Properties

Compound Name1-O-[2-fluoro-3-(trifluoromethyl)phenyl] 5-O-(2,4,6-trichlorophenyl) pentanedioate
PubChem CID91740492
Molecular FormulaC18H11Cl3F4O4
Molecular Weight473.63 g/mol
Exact Mass471.97
IUPAC Name1-O-[2-fluoro-3-(trifluoromethyl)phenyl] 5-O-(2,4,6-trichlorophenyl) pentanedioate
SMILESO=C(CCCC(=O)Oc1c(Cl)cc(Cl)cc1Cl)Oc1cccc(C(F)(F)F)c1F
InChIInChI=1S/C18H11Cl3F4O4/c19-9-7-11(20)17(12(21)8-9)29-15(27)6-2-5-14(26)28-13-4-1-3-10(16(13)22)18(23,24)25/h1,3-4,7-8H,2,5-6H2
InChIKeyGVQIEWLTRYRNEQ-UHFFFAOYSA-N
XLogP6.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.63
LogP ≤ 56.49
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

1-O-(3-chlorophenyl) 4-O-[2-fluoro-3-(trifluoromethyl)phenyl] butanedioate
CID 91692775
1-O-(2-methylphenyl) 5-O-(2,4,6-trichlorophenyl) pentanedioate
CID 91733488
1-O-(3-fluorophenyl) 5-O-(2,4,6-trichlorophenyl) pentanedioate
CID 91734051
1-O-(2,3-dichlorophenyl) 5-O-(2,3,4-trifluorophenyl) pentanedioate
CID 91738261
1-O-(2-chloro-6-fluorophenyl) 4-O-(2,4,6-trichlorophenyl) butanedioate
CID 91692765
1-O-(2,3-dimethylphenyl) 4-O-(2,4,6-trichlorophenyl) butanedioate
CID 91733502
[2-fluoro-3-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate
CID 91695328
bis(2,4-dichlorophenyl) pentanedioate
CID 91739168
1-O-(3-chlorophenyl) 5-O-(2,3,4-trifluorophenyl) pentanedioate
CID 91736060
bis(2,6-dichlorophenyl) heptanedioate
CID 91712714
4-O-(2-chloro-6-fluorophenyl) 1-O-(2,3,4-trifluorophenyl) butanedioate
CID 91736678
5-O-(2-chloro-6-fluorophenyl) 1-O-(2-methoxyphenyl) pentanedioate
CID 91712401

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-fluoro-3-(trifluoromethyl)phenyl] 5-O-(2,4,6-trichlorophenyl) pentanedioate?
The IUPAC name of 1-O-[2-fluoro-3-(trifluoromethyl)phenyl] 5-O-(2,4,6-trichlorophenyl) pentanedioate (CID 91740492) is 1-O-[2-fluoro-3-(trifluoromethyl)phenyl] 5-O-(2,4,6-trichlorophenyl) pentanedioate.
What is the SMILES notation for 1-O-[2-fluoro-3-(trifluoromethyl)phenyl] 5-O-(2,4,6-trichlorophenyl) pentanedioate?
The canonical SMILES for 1-O-[2-fluoro-3-(trifluoromethyl)phenyl] 5-O-(2,4,6-trichlorophenyl) pentanedioate is O=C(CCCC(=O)Oc1c(Cl)cc(Cl)cc1Cl)Oc1cccc(C(F)(F)F)c1F.
What is the InChIKey of 1-O-[2-fluoro-3-(trifluoromethyl)phenyl] 5-O-(2,4,6-trichlorophenyl) pentanedioate?
The InChIKey is GVQIEWLTRYRNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl3F4O4/c19-9-7-11(20)17(12(21)8-9)29-15(27)6-2-5-14(26)28-13-4-1-3-10(16(13)22)18(23,24)25/h1,3-4,7-8H,2,5-6H2.
What are the key properties of 1-O-[2-fluoro-3-(trifluoromethyl)phenyl] 5-O-(2,4,6-trichlorophenyl) pentanedioate?
1-O-[2-fluoro-3-(trifluoromethyl)phenyl] 5-O-(2,4,6-trichlorophenyl) pentanedioate has a molecular weight of 473.63 g/mol, XLogP of 6.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-fluoro-3-(trifluoromethyl)phenyl] 5-O-(2,4,6-trichlorophenyl) pentanedioate is sourced from PubChem (CID 91740492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).