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

C17H12ClF3O4 — CID 91736060

IUPAC1-O-(3-chlorophenyl) 5-O-(2,3,4-trifluorophenyl) pentanedioate
SMILESO=C(CCCC(=O)Oc1ccc(F)c(F)c1F)Oc1cccc(Cl)c1
InChIInChI=1S/C17H12ClF3O4/c18-10-3-1-4-11(9-10)24-14(22)5-2-6-15(23)25-13-8-7-12(19)16(20)17(13)21/h1,3-4,7-9H,2,5-6H2
InChIKeyCIDURGJEPFTBGM-UHFFFAOYSA-N
MW372.73 g/mol
LogP4.44
Rot. Bonds6

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

1-O-(3-chlorophenyl) 5-O-(2,3,4-trifluorophenyl) pentanedioate (PubChem CID 91736060) has the molecular formula C17H12ClF3O4 and a molecular weight of 372.73 g/mol. Its IUPAC name is 1-O-(3-chlorophenyl) 5-O-(2,3,4-trifluorophenyl) pentanedioate.

Molecular Properties

Compound Name1-O-(3-chlorophenyl) 5-O-(2,3,4-trifluorophenyl) pentanedioate
PubChem CID91736060
Molecular FormulaC17H12ClF3O4
Molecular Weight372.73 g/mol
Exact Mass372.04
IUPAC Name1-O-(3-chlorophenyl) 5-O-(2,3,4-trifluorophenyl) pentanedioate
SMILESO=C(CCCC(=O)Oc1ccc(F)c(F)c1F)Oc1cccc(Cl)c1
InChIInChI=1S/C17H12ClF3O4/c18-10-3-1-4-11(9-10)24-14(22)5-2-6-15(23)25-13-8-7-12(19)16(20)17(13)21/h1,3-4,7-9H,2,5-6H2
InChIKeyCIDURGJEPFTBGM-UHFFFAOYSA-N
XLogP4.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.73
LogP ≤ 54.44
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-(2,3-dichlorophenyl) 5-O-(2,3,4-trifluorophenyl) pentanedioate
CID 91738261
5-O-(2-chloro-6-fluorophenyl) 1-O-(3-chlorophenyl) pentanedioate
CID 91692622
1-O-(3-chlorophenyl) 5-O-(2-methylphenyl) pentanedioate
CID 91733443
1-O-(3-chlorophenyl) 4-O-[2-fluoro-3-(trifluoromethyl)phenyl] butanedioate
CID 91692775
1-O-(3-chlorophenyl) 5-O-(2-methoxy-5-methylphenyl) pentanedioate
CID 91715835
1-O-(3-chlorophenyl) 5-O-(2-propan-2-yloxyphenyl) pentanedioate
CID 91704648
(3-chlorophenyl) 5-hydroxypentanoate
CID 174546388
1-O-(3-chlorophenyl) 5-O-naphthalen-2-yl pentanedioate
CID 91718930
1-O-(3-chlorophenyl) 5-O-(3-methylbutan-2-yl) pentanedioate
CID 91709174
4-O-(2-chloro-6-fluorophenyl) 1-O-(2,3,4-trifluorophenyl) butanedioate
CID 91736678
bis(2,4-dichlorophenyl) pentanedioate
CID 91739168
5-O-but-3-en-2-yl 1-O-(3-chlorophenyl) pentanedioate
CID 91713178

Frequently Asked Questions

What is the IUPAC name of 1-O-(3-chlorophenyl) 5-O-(2,3,4-trifluorophenyl) pentanedioate?
The IUPAC name of 1-O-(3-chlorophenyl) 5-O-(2,3,4-trifluorophenyl) pentanedioate (CID 91736060) is 1-O-(3-chlorophenyl) 5-O-(2,3,4-trifluorophenyl) pentanedioate.
What is the SMILES notation for 1-O-(3-chlorophenyl) 5-O-(2,3,4-trifluorophenyl) pentanedioate?
The canonical SMILES for 1-O-(3-chlorophenyl) 5-O-(2,3,4-trifluorophenyl) pentanedioate is O=C(CCCC(=O)Oc1ccc(F)c(F)c1F)Oc1cccc(Cl)c1.
What is the InChIKey of 1-O-(3-chlorophenyl) 5-O-(2,3,4-trifluorophenyl) pentanedioate?
The InChIKey is CIDURGJEPFTBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3O4/c18-10-3-1-4-11(9-10)24-14(22)5-2-6-15(23)25-13-8-7-12(19)16(20)17(13)21/h1,3-4,7-9H,2,5-6H2.
What are the key properties of 1-O-(3-chlorophenyl) 5-O-(2,3,4-trifluorophenyl) pentanedioate?
1-O-(3-chlorophenyl) 5-O-(2,3,4-trifluorophenyl) pentanedioate has a molecular weight of 372.73 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3-chlorophenyl) 5-O-(2,3,4-trifluorophenyl) pentanedioate is sourced from PubChem (CID 91736060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).