5-O-(2-chloro-6-fluorophenyl) 1-O-(2,2-dichloroethyl) pentanedioate

C13H12Cl3FO4 — CID 91709321

IUPAC5-O-(2-chloro-6-fluorophenyl) 1-O-(2,2-dichloroethyl) pentanedioate
SMILESO=C(CCCC(=O)Oc1c(F)cccc1Cl)OCC(Cl)Cl
InChIInChI=1S/C13H12Cl3FO4/c14-8-3-1-4-9(17)13(8)21-12(19)6-2-5-11(18)20-7-10(15)16/h1,3-4,10H,2,5-7H2
InChIKeyQNWGBIJXOYWTRX-UHFFFAOYSA-N
MW357.59 g/mol
LogP3.90
Rot. Bonds7

About 5-O-(2-chloro-6-fluorophenyl) 1-O-(2,2-dichloroethyl) pentanedioate

5-O-(2-chloro-6-fluorophenyl) 1-O-(2,2-dichloroethyl) pentanedioate (PubChem CID 91709321) has the molecular formula C13H12Cl3FO4 and a molecular weight of 357.59 g/mol. Its IUPAC name is 5-O-(2-chloro-6-fluorophenyl) 1-O-(2,2-dichloroethyl) pentanedioate.

Molecular Properties

Compound Name5-O-(2-chloro-6-fluorophenyl) 1-O-(2,2-dichloroethyl) pentanedioate
PubChem CID91709321
Molecular FormulaC13H12Cl3FO4
Molecular Weight357.59 g/mol
Exact Mass355.98
IUPAC Name5-O-(2-chloro-6-fluorophenyl) 1-O-(2,2-dichloroethyl) pentanedioate
SMILESO=C(CCCC(=O)Oc1c(F)cccc1Cl)OCC(Cl)Cl
InChIInChI=1S/C13H12Cl3FO4/c14-8-3-1-4-9(17)13(8)21-12(19)6-2-5-11(18)20-7-10(15)16/h1,3-4,10H,2,5-7H2
InChIKeyQNWGBIJXOYWTRX-UHFFFAOYSA-N
XLogP3.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.59
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-O-(2-chloro-6-fluorophenyl) 1-O-(2,2-dichloroethyl) pentanedioate?
The IUPAC name of 5-O-(2-chloro-6-fluorophenyl) 1-O-(2,2-dichloroethyl) pentanedioate (CID 91709321) is 5-O-(2-chloro-6-fluorophenyl) 1-O-(2,2-dichloroethyl) pentanedioate.
What is the SMILES notation for 5-O-(2-chloro-6-fluorophenyl) 1-O-(2,2-dichloroethyl) pentanedioate?
The canonical SMILES for 5-O-(2-chloro-6-fluorophenyl) 1-O-(2,2-dichloroethyl) pentanedioate is O=C(CCCC(=O)Oc1c(F)cccc1Cl)OCC(Cl)Cl.
What is the InChIKey of 5-O-(2-chloro-6-fluorophenyl) 1-O-(2,2-dichloroethyl) pentanedioate?
The InChIKey is QNWGBIJXOYWTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl3FO4/c14-8-3-1-4-9(17)13(8)21-12(19)6-2-5-11(18)20-7-10(15)16/h1,3-4,10H,2,5-7H2.
What are the key properties of 5-O-(2-chloro-6-fluorophenyl) 1-O-(2,2-dichloroethyl) pentanedioate?
5-O-(2-chloro-6-fluorophenyl) 1-O-(2,2-dichloroethyl) pentanedioate has a molecular weight of 357.59 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2-chloro-6-fluorophenyl) 1-O-(2,2-dichloroethyl) pentanedioate is sourced from PubChem (CID 91709321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).