1-O-(3-fluorophenyl) 5-O-(2,4,6-trichlorophenyl) pentanedioate

C17H12Cl3FO4 — CID 91734051

IUPAC1-O-(3-fluorophenyl) 5-O-(2,4,6-trichlorophenyl) pentanedioate
SMILESO=C(CCCC(=O)Oc1c(Cl)cc(Cl)cc1Cl)Oc1cccc(F)c1
InChIInChI=1S/C17H12Cl3FO4/c18-10-7-13(19)17(14(20)8-10)25-16(23)6-2-5-15(22)24-12-4-1-3-11(21)9-12/h1,3-4,7-9H,2,5-6H2
InChIKeyXUURGMLMNVUKDE-UHFFFAOYSA-N
MW405.64 g/mol
LogP5.47
Rot. Bonds6

About 1-O-(3-fluorophenyl) 5-O-(2,4,6-trichlorophenyl) pentanedioate

1-O-(3-fluorophenyl) 5-O-(2,4,6-trichlorophenyl) pentanedioate (PubChem CID 91734051) has the molecular formula C17H12Cl3FO4 and a molecular weight of 405.64 g/mol. Its IUPAC name is 1-O-(3-fluorophenyl) 5-O-(2,4,6-trichlorophenyl) pentanedioate.

Molecular Properties

Compound Name1-O-(3-fluorophenyl) 5-O-(2,4,6-trichlorophenyl) pentanedioate
PubChem CID91734051
Molecular FormulaC17H12Cl3FO4
Molecular Weight405.64 g/mol
Exact Mass403.98
IUPAC Name1-O-(3-fluorophenyl) 5-O-(2,4,6-trichlorophenyl) pentanedioate
SMILESO=C(CCCC(=O)Oc1c(Cl)cc(Cl)cc1Cl)Oc1cccc(F)c1
InChIInChI=1S/C17H12Cl3FO4/c18-10-7-13(19)17(14(20)8-10)25-16(23)6-2-5-15(22)24-12-4-1-3-11(21)9-12/h1,3-4,7-9H,2,5-6H2
InChIKeyXUURGMLMNVUKDE-UHFFFAOYSA-N
XLogP5.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.64
LogP ≤ 55.47
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

bis(3-fluorophenyl) hexanedioate
CID 91704929
5-O-(2-chloro-6-fluorophenyl) 1-O-(3-chlorophenyl) pentanedioate
CID 91692622
(3-fluorophenyl) 6-chlorohexanoate
CID 91714533
1-O-(2-chloro-6-fluorophenyl) 4-O-(2,4,6-trichlorophenyl) butanedioate
CID 91692765
1-O-[2-fluoro-3-(trifluoromethyl)phenyl] 5-O-(2,4,6-trichlorophenyl) pentanedioate
CID 91740492
1-O-(2-methylphenyl) 5-O-(2,4,6-trichlorophenyl) pentanedioate
CID 91733488
1-O-(3-chlorophenyl) 5-O-(2,3,4-trifluorophenyl) pentanedioate
CID 91736060
5-O-(3-fluorophenyl) 1-O-(naphthalen-2-ylmethyl) pentanedioate
CID 91717214
bis(2,6-dichlorophenyl) heptanedioate
CID 91712714
(3-chlorophenyl) 5-hydroxypentanoate
CID 174546388
bis(3-methylphenyl) pentanedioate
CID 70246036
[3-(4-chlorobutanoyloxy)phenyl] 4-chlorobutanoate
CID 46863601

Frequently Asked Questions

What is the IUPAC name of 1-O-(3-fluorophenyl) 5-O-(2,4,6-trichlorophenyl) pentanedioate?
The IUPAC name of 1-O-(3-fluorophenyl) 5-O-(2,4,6-trichlorophenyl) pentanedioate (CID 91734051) is 1-O-(3-fluorophenyl) 5-O-(2,4,6-trichlorophenyl) pentanedioate.
What is the SMILES notation for 1-O-(3-fluorophenyl) 5-O-(2,4,6-trichlorophenyl) pentanedioate?
The canonical SMILES for 1-O-(3-fluorophenyl) 5-O-(2,4,6-trichlorophenyl) pentanedioate is O=C(CCCC(=O)Oc1c(Cl)cc(Cl)cc1Cl)Oc1cccc(F)c1.
What is the InChIKey of 1-O-(3-fluorophenyl) 5-O-(2,4,6-trichlorophenyl) pentanedioate?
The InChIKey is XUURGMLMNVUKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl3FO4/c18-10-7-13(19)17(14(20)8-10)25-16(23)6-2-5-15(22)24-12-4-1-3-11(21)9-12/h1,3-4,7-9H,2,5-6H2.
What are the key properties of 1-O-(3-fluorophenyl) 5-O-(2,4,6-trichlorophenyl) pentanedioate?
1-O-(3-fluorophenyl) 5-O-(2,4,6-trichlorophenyl) pentanedioate has a molecular weight of 405.64 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3-fluorophenyl) 5-O-(2,4,6-trichlorophenyl) pentanedioate is sourced from PubChem (CID 91734051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).