1-O-(2,3-dichlorophenyl) 5-O-(2,3,4-trifluorophenyl) pentanedioate

C17H11Cl2F3O4 — CID 91738261

IUPAC1-O-(2,3-dichlorophenyl) 5-O-(2,3,4-trifluorophenyl) pentanedioate
SMILESO=C(CCCC(=O)Oc1cccc(Cl)c1Cl)Oc1ccc(F)c(F)c1F
InChIInChI=1S/C17H11Cl2F3O4/c18-9-3-1-4-11(15(9)19)25-13(23)5-2-6-14(24)26-12-8-7-10(20)16(21)17(12)22/h1,3-4,7-8H,2,5-6H2
InChIKeyOEDRMJKIAVZHMC-UHFFFAOYSA-N
MW407.17 g/mol
LogP5.09
Rot. Bonds6

About 1-O-(2,3-dichlorophenyl) 5-O-(2,3,4-trifluorophenyl) pentanedioate

1-O-(2,3-dichlorophenyl) 5-O-(2,3,4-trifluorophenyl) pentanedioate (PubChem CID 91738261) has the molecular formula C17H11Cl2F3O4 and a molecular weight of 407.17 g/mol. Its IUPAC name is 1-O-(2,3-dichlorophenyl) 5-O-(2,3,4-trifluorophenyl) pentanedioate.

Molecular Properties

Compound Name1-O-(2,3-dichlorophenyl) 5-O-(2,3,4-trifluorophenyl) pentanedioate
PubChem CID91738261
Molecular FormulaC17H11Cl2F3O4
Molecular Weight407.17 g/mol
Exact Mass406.00
IUPAC Name1-O-(2,3-dichlorophenyl) 5-O-(2,3,4-trifluorophenyl) pentanedioate
SMILESO=C(CCCC(=O)Oc1cccc(Cl)c1Cl)Oc1ccc(F)c(F)c1F
InChIInChI=1S/C17H11Cl2F3O4/c18-9-3-1-4-11(15(9)19)25-13(23)5-2-6-14(24)26-12-8-7-10(20)16(21)17(12)22/h1,3-4,7-8H,2,5-6H2
InChIKeyOEDRMJKIAVZHMC-UHFFFAOYSA-N
XLogP5.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.17
LogP ≤ 55.09
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-(3-chlorophenyl) 5-O-(2,3,4-trifluorophenyl) pentanedioate
CID 91736060
4-O-(2-chloro-6-fluorophenyl) 1-O-(2,3,4-trifluorophenyl) butanedioate
CID 91736678
5-O-(2,3-dichlorophenyl) 1-O-pentyl pentanedioate
CID 91708768
5-O-(2,3-dichlorophenyl) 1-O-octyl pentanedioate
CID 91706953
5-O-(2,3-dichlorophenyl) 1-O-nonyl pentanedioate
CID 91709298
4-O-(2,3-dichlorophenyl) 1-O-phenyl butanedioate
CID 91726923
(2,3-dichlorophenyl) 2-bromoacetate
CID 91723900
bis(2,4-dichlorophenyl) pentanedioate
CID 91739168
1-O-(2,3-dichlorophenyl) 5-O-(2-methylhexan-3-yl) pentanedioate
CID 91709385
1-O-[2-fluoro-3-(trifluoromethyl)phenyl] 5-O-(2,4,6-trichlorophenyl) pentanedioate
CID 91740492
(2,3,4-trifluorophenyl) 2-hydroxyacetate
CID 117051260
(2,3-dichlorophenyl) 3,4-difluorobenzoate
CID 91717059

Frequently Asked Questions

What is the IUPAC name of 1-O-(2,3-dichlorophenyl) 5-O-(2,3,4-trifluorophenyl) pentanedioate?
The IUPAC name of 1-O-(2,3-dichlorophenyl) 5-O-(2,3,4-trifluorophenyl) pentanedioate (CID 91738261) is 1-O-(2,3-dichlorophenyl) 5-O-(2,3,4-trifluorophenyl) pentanedioate.
What is the SMILES notation for 1-O-(2,3-dichlorophenyl) 5-O-(2,3,4-trifluorophenyl) pentanedioate?
The canonical SMILES for 1-O-(2,3-dichlorophenyl) 5-O-(2,3,4-trifluorophenyl) pentanedioate is O=C(CCCC(=O)Oc1cccc(Cl)c1Cl)Oc1ccc(F)c(F)c1F.
What is the InChIKey of 1-O-(2,3-dichlorophenyl) 5-O-(2,3,4-trifluorophenyl) pentanedioate?
The InChIKey is OEDRMJKIAVZHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2F3O4/c18-9-3-1-4-11(15(9)19)25-13(23)5-2-6-14(24)26-12-8-7-10(20)16(21)17(12)22/h1,3-4,7-8H,2,5-6H2.
What are the key properties of 1-O-(2,3-dichlorophenyl) 5-O-(2,3,4-trifluorophenyl) pentanedioate?
1-O-(2,3-dichlorophenyl) 5-O-(2,3,4-trifluorophenyl) pentanedioate has a molecular weight of 407.17 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2,3-dichlorophenyl) 5-O-(2,3,4-trifluorophenyl) pentanedioate is sourced from PubChem (CID 91738261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).