5-O-(2-chloro-6-fluorophenyl) 1-O-(3-chlorophenyl) pentanedioate

C17H13Cl2FO4 — CID 91692622

IUPAC5-O-(2-chloro-6-fluorophenyl) 1-O-(3-chlorophenyl) pentanedioate
SMILESO=C(CCCC(=O)Oc1c(F)cccc1Cl)Oc1cccc(Cl)c1
InChIInChI=1S/C17H13Cl2FO4/c18-11-4-1-5-12(10-11)23-15(21)8-3-9-16(22)24-17-13(19)6-2-7-14(17)20/h1-2,4-7,10H,3,8-9H2
InChIKeyJVFOPUFPZODOJC-UHFFFAOYSA-N
MW371.19 g/mol
LogP4.81
Rot. Bonds6

About 5-O-(2-chloro-6-fluorophenyl) 1-O-(3-chlorophenyl) pentanedioate

5-O-(2-chloro-6-fluorophenyl) 1-O-(3-chlorophenyl) pentanedioate (PubChem CID 91692622) has the molecular formula C17H13Cl2FO4 and a molecular weight of 371.19 g/mol. Its IUPAC name is 5-O-(2-chloro-6-fluorophenyl) 1-O-(3-chlorophenyl) pentanedioate.

Molecular Properties

Compound Name5-O-(2-chloro-6-fluorophenyl) 1-O-(3-chlorophenyl) pentanedioate
PubChem CID91692622
Molecular FormulaC17H13Cl2FO4
Molecular Weight371.19 g/mol
Exact Mass370.02
IUPAC Name5-O-(2-chloro-6-fluorophenyl) 1-O-(3-chlorophenyl) pentanedioate
SMILESO=C(CCCC(=O)Oc1c(F)cccc1Cl)Oc1cccc(Cl)c1
InChIInChI=1S/C17H13Cl2FO4/c18-11-4-1-5-12(10-11)23-15(21)8-3-9-16(22)24-17-13(19)6-2-7-14(17)20/h1-2,4-7,10H,3,8-9H2
InChIKeyJVFOPUFPZODOJC-UHFFFAOYSA-N
XLogP4.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.19
LogP ≤ 54.81
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-chloro-6-fluorophenyl) 4-O-(2,4,6-trichlorophenyl) butanedioate
CID 91692765
1-O-(3-chlorophenyl) 5-O-(2,3,4-trifluorophenyl) pentanedioate
CID 91736060
1-O-(3-fluorophenyl) 5-O-(2,4,6-trichlorophenyl) pentanedioate
CID 91734051
5-O-(2-chloro-6-fluorophenyl) 1-O-(2,2-dichloroethyl) pentanedioate
CID 91709321
(3-chlorophenyl) 5-hydroxypentanoate
CID 174546388
5-O-(2-chloro-6-fluorophenyl) 1-O-(2-methoxyphenyl) pentanedioate
CID 91712401
1-O-(2-chloro-6-fluorophenyl) 5-O-(2,4-dimethylpentan-3-yl) pentanedioate
CID 91738017
1-O-(3-chlorophenyl) 5-O-naphthalen-2-yl pentanedioate
CID 91718930
5-O-(2-chloro-6-fluorophenyl) 1-O-dodecyl pentanedioate
CID 91705818
4-O-(2-chloro-6-fluorophenyl) 1-O-(2,3,4-trifluorophenyl) butanedioate
CID 91736678
5-O-(2-chloro-6-fluorophenyl) 1-O-[(E)-pent-2-enyl] pentanedioate
CID 91706459
1-O-(3-chlorophenyl) 5-O-(2-methylphenyl) pentanedioate
CID 91733443

Frequently Asked Questions

What is the IUPAC name of 5-O-(2-chloro-6-fluorophenyl) 1-O-(3-chlorophenyl) pentanedioate?
The IUPAC name of 5-O-(2-chloro-6-fluorophenyl) 1-O-(3-chlorophenyl) pentanedioate (CID 91692622) is 5-O-(2-chloro-6-fluorophenyl) 1-O-(3-chlorophenyl) pentanedioate.
What is the SMILES notation for 5-O-(2-chloro-6-fluorophenyl) 1-O-(3-chlorophenyl) pentanedioate?
The canonical SMILES for 5-O-(2-chloro-6-fluorophenyl) 1-O-(3-chlorophenyl) pentanedioate is O=C(CCCC(=O)Oc1c(F)cccc1Cl)Oc1cccc(Cl)c1.
What is the InChIKey of 5-O-(2-chloro-6-fluorophenyl) 1-O-(3-chlorophenyl) pentanedioate?
The InChIKey is JVFOPUFPZODOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2FO4/c18-11-4-1-5-12(10-11)23-15(21)8-3-9-16(22)24-17-13(19)6-2-7-14(17)20/h1-2,4-7,10H,3,8-9H2.
What are the key properties of 5-O-(2-chloro-6-fluorophenyl) 1-O-(3-chlorophenyl) pentanedioate?
5-O-(2-chloro-6-fluorophenyl) 1-O-(3-chlorophenyl) pentanedioate has a molecular weight of 371.19 g/mol, XLogP of 4.81, 6 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-(3-chlorophenyl) pentanedioate is sourced from PubChem (CID 91692622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).