6-O-[4-chloro-3-(trifluoromethyl)phenyl] 1-O-[4-fluoro-3-(trifluoromethyl)phenyl] hexanedioate

C20H14ClF7O4 — CID 118593255

IUPAC6-O-[4-chloro-3-(trifluoromethyl)phenyl] 1-O-[4-fluoro-3-(trifluoromethyl)phenyl] hexanedioate
SMILESO=C(CCCCC(=O)Oc1ccc(Cl)c(C(F)(F)F)c1)Oc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C20H14ClF7O4/c21-15-7-5-11(9-13(15)19(23,24)25)31-17(29)3-1-2-4-18(30)32-12-6-8-16(22)14(10-12)20(26,27)28/h5-10H,1-4H2
InChIKeyDOWANLXLQVSOSA-UHFFFAOYSA-N
MW486.77 g/mol
LogP6.59
Rot. Bonds7

About 6-O-[4-chloro-3-(trifluoromethyl)phenyl] 1-O-[4-fluoro-3-(trifluoromethyl)phenyl] hexanedioate

6-O-[4-chloro-3-(trifluoromethyl)phenyl] 1-O-[4-fluoro-3-(trifluoromethyl)phenyl] hexanedioate (PubChem CID 118593255) has the molecular formula C20H14ClF7O4 and a molecular weight of 486.77 g/mol. Its IUPAC name is 6-O-[4-chloro-3-(trifluoromethyl)phenyl] 1-O-[4-fluoro-3-(trifluoromethyl)phenyl] hexanedioate.

Molecular Properties

Compound Name6-O-[4-chloro-3-(trifluoromethyl)phenyl] 1-O-[4-fluoro-3-(trifluoromethyl)phenyl] hexanedioate
PubChem CID118593255
Molecular FormulaC20H14ClF7O4
Molecular Weight486.77 g/mol
Exact Mass486.05
IUPAC Name6-O-[4-chloro-3-(trifluoromethyl)phenyl] 1-O-[4-fluoro-3-(trifluoromethyl)phenyl] hexanedioate
SMILESO=C(CCCCC(=O)Oc1ccc(Cl)c(C(F)(F)F)c1)Oc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C20H14ClF7O4/c21-15-7-5-11(9-13(15)19(23,24)25)31-17(29)3-1-2-4-18(30)32-12-6-8-16(22)14(10-12)20(26,27)28/h5-10H,1-4H2
InChIKeyDOWANLXLQVSOSA-UHFFFAOYSA-N
XLogP6.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.77
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis[4-fluoro-3-(trifluoromethyl)phenyl] heptanedioate
CID 118593253
[4-chloro-3-(trifluoromethyl)phenyl] 6-oxoheptanoate
CID 118592799
1-O-(4-chloro-3-methylphenyl) 4-O-[4-chloro-3-(trifluoromethyl)phenyl] butanedioate
CID 118592961
[4-fluoro-3-(trifluoromethyl)phenyl] (E)-6-oxohept-3-enoate
CID 118592802
[4-fluoro-3-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate
CID 118593314
[4-fluoro-3-(trifluoromethyl)phenyl] 2,2,2-trifluoroethyl carbonate
CID 118593360
[4-chloro-3-(trifluoromethyl)phenyl] 4-oxopent-2-enoate
CID 123755689
3-[4-chloro-3-(trifluoromethyl)phenoxy]propan-1-amine
CID 83409125
5-bromo-1-[4-chloro-3-(trifluoromethyl)phenyl]pentan-1-one
CID 146008489
methyl 5-[4-fluoro-3-(trifluoromethyl)phenyl]-5-oxopentanoate
CID 146008716
1-O-(3-chlorophenyl) 4-O-[2-fluoro-3-(trifluoromethyl)phenyl] butanedioate
CID 91692775
1-O-[2-fluoro-3-(trifluoromethyl)phenyl] 5-O-(2,4,6-trichlorophenyl) pentanedioate
CID 91740492

Frequently Asked Questions

What is the IUPAC name of 6-O-[4-chloro-3-(trifluoromethyl)phenyl] 1-O-[4-fluoro-3-(trifluoromethyl)phenyl] hexanedioate?
The IUPAC name of 6-O-[4-chloro-3-(trifluoromethyl)phenyl] 1-O-[4-fluoro-3-(trifluoromethyl)phenyl] hexanedioate (CID 118593255) is 6-O-[4-chloro-3-(trifluoromethyl)phenyl] 1-O-[4-fluoro-3-(trifluoromethyl)phenyl] hexanedioate.
What is the SMILES notation for 6-O-[4-chloro-3-(trifluoromethyl)phenyl] 1-O-[4-fluoro-3-(trifluoromethyl)phenyl] hexanedioate?
The canonical SMILES for 6-O-[4-chloro-3-(trifluoromethyl)phenyl] 1-O-[4-fluoro-3-(trifluoromethyl)phenyl] hexanedioate is O=C(CCCCC(=O)Oc1ccc(Cl)c(C(F)(F)F)c1)Oc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 6-O-[4-chloro-3-(trifluoromethyl)phenyl] 1-O-[4-fluoro-3-(trifluoromethyl)phenyl] hexanedioate?
The InChIKey is DOWANLXLQVSOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF7O4/c21-15-7-5-11(9-13(15)19(23,24)25)31-17(29)3-1-2-4-18(30)32-12-6-8-16(22)14(10-12)20(26,27)28/h5-10H,1-4H2.
What are the key properties of 6-O-[4-chloro-3-(trifluoromethyl)phenyl] 1-O-[4-fluoro-3-(trifluoromethyl)phenyl] hexanedioate?
6-O-[4-chloro-3-(trifluoromethyl)phenyl] 1-O-[4-fluoro-3-(trifluoromethyl)phenyl] hexanedioate has a molecular weight of 486.77 g/mol, XLogP of 6.59, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-[4-chloro-3-(trifluoromethyl)phenyl] 1-O-[4-fluoro-3-(trifluoromethyl)phenyl] hexanedioate is sourced from PubChem (CID 118593255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).