1-O-(3-chlorophenyl) 4-O-[2-fluoro-3-(trifluoromethyl)phenyl] butanedioate

C17H11ClF4O4 — CID 91692775

IUPAC1-O-(3-chlorophenyl) 4-O-[2-fluoro-3-(trifluoromethyl)phenyl] butanedioate
SMILESO=C(CCC(=O)Oc1cccc(C(F)(F)F)c1F)Oc1cccc(Cl)c1
InChIInChI=1S/C17H11ClF4O4/c18-10-3-1-4-11(9-10)25-14(23)7-8-15(24)26-13-6-2-5-12(16(13)19)17(20,21)22/h1-6,9H,7-8H2
InChIKeyQAOGCKUCBNQFEX-UHFFFAOYSA-N
MW390.72 g/mol
LogP4.79
Rot. Bonds5

About 1-O-(3-chlorophenyl) 4-O-[2-fluoro-3-(trifluoromethyl)phenyl] butanedioate

1-O-(3-chlorophenyl) 4-O-[2-fluoro-3-(trifluoromethyl)phenyl] butanedioate (PubChem CID 91692775) has the molecular formula C17H11ClF4O4 and a molecular weight of 390.72 g/mol. Its IUPAC name is 1-O-(3-chlorophenyl) 4-O-[2-fluoro-3-(trifluoromethyl)phenyl] butanedioate.

Molecular Properties

Compound Name1-O-(3-chlorophenyl) 4-O-[2-fluoro-3-(trifluoromethyl)phenyl] butanedioate
PubChem CID91692775
Molecular FormulaC17H11ClF4O4
Molecular Weight390.72 g/mol
Exact Mass390.03
IUPAC Name1-O-(3-chlorophenyl) 4-O-[2-fluoro-3-(trifluoromethyl)phenyl] butanedioate
SMILESO=C(CCC(=O)Oc1cccc(C(F)(F)F)c1F)Oc1cccc(Cl)c1
InChIInChI=1S/C17H11ClF4O4/c18-10-3-1-4-11(9-10)25-14(23)7-8-15(24)26-13-6-2-5-12(16(13)19)17(20,21)22/h1-6,9H,7-8H2
InChIKeyQAOGCKUCBNQFEX-UHFFFAOYSA-N
XLogP4.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.72
LogP ≤ 54.79
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-[2-fluoro-3-(trifluoromethyl)phenyl] 5-O-(2,4,6-trichlorophenyl) pentanedioate
CID 91740492
1-O-(3-chlorophenyl) 5-O-(2,3,4-trifluorophenyl) pentanedioate
CID 91736060
4-O-(3-chlorophenyl) 1-O-(2,2-dichloroethyl) butanedioate
CID 91701518
1-O-(3-chlorophenyl) 4-O-(3,3-dimethylbutan-2-yl) butanedioate
CID 91734296
1-O-(3-chlorophenyl) 5-O-(2-methylphenyl) pentanedioate
CID 91733443
1-O-(3-chlorophenyl) 5-O-(2-propan-2-yloxyphenyl) pentanedioate
CID 91704648
[2-fluoro-3-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate
CID 91695328
(3-chlorophenyl) 2-hydroxyacetate
CID 130620336
(3-chlorophenyl) 5-hydroxypentanoate
CID 174546388
(3-chlorophenyl) 3-(3-chlorophenyl)propanoate
CID 1407466
5-O-(2-chloro-6-fluorophenyl) 1-O-(3-chlorophenyl) pentanedioate
CID 91692622
(3-chlorophenyl) 3-chloro-3-methylbutanoate
CID 15188066

Frequently Asked Questions

What is the IUPAC name of 1-O-(3-chlorophenyl) 4-O-[2-fluoro-3-(trifluoromethyl)phenyl] butanedioate?
The IUPAC name of 1-O-(3-chlorophenyl) 4-O-[2-fluoro-3-(trifluoromethyl)phenyl] butanedioate (CID 91692775) is 1-O-(3-chlorophenyl) 4-O-[2-fluoro-3-(trifluoromethyl)phenyl] butanedioate.
What is the SMILES notation for 1-O-(3-chlorophenyl) 4-O-[2-fluoro-3-(trifluoromethyl)phenyl] butanedioate?
The canonical SMILES for 1-O-(3-chlorophenyl) 4-O-[2-fluoro-3-(trifluoromethyl)phenyl] butanedioate is O=C(CCC(=O)Oc1cccc(C(F)(F)F)c1F)Oc1cccc(Cl)c1.
What is the InChIKey of 1-O-(3-chlorophenyl) 4-O-[2-fluoro-3-(trifluoromethyl)phenyl] butanedioate?
The InChIKey is QAOGCKUCBNQFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF4O4/c18-10-3-1-4-11(9-10)25-14(23)7-8-15(24)26-13-6-2-5-12(16(13)19)17(20,21)22/h1-6,9H,7-8H2.
What are the key properties of 1-O-(3-chlorophenyl) 4-O-[2-fluoro-3-(trifluoromethyl)phenyl] butanedioate?
1-O-(3-chlorophenyl) 4-O-[2-fluoro-3-(trifluoromethyl)phenyl] butanedioate has a molecular weight of 390.72 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3-chlorophenyl) 4-O-[2-fluoro-3-(trifluoromethyl)phenyl] butanedioate is sourced from PubChem (CID 91692775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).