7-[2-[2-(4-chloro-2,3,5,6-tetrafluorophenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid

C20H21ClF4O3 — CID 73454004

IUPAC7-[2-[2-(4-chloro-2,3,5,6-tetrafluorophenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCCC1C(=O)CCC1C=Cc1c(F)c(F)c(Cl)c(F)c1F
InChIInChI=1S/C20H21ClF4O3/c21-16-19(24)17(22)13(18(23)20(16)25)9-7-11-8-10-14(26)12(11)5-3-1-2-4-6-15(27)28/h7,9,11-12H,1-6,8,10H2,(H,27,28)
InChIKeyRNJVMLBHSUASBV-UHFFFAOYSA-N
MW420.83 g/mol
LogP5.93
Rot. Bonds9

About 7-[2-[2-(4-chloro-2,3,5,6-tetrafluorophenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid

7-[2-[2-(4-chloro-2,3,5,6-tetrafluorophenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid (PubChem CID 73454004) has the molecular formula C20H21ClF4O3 and a molecular weight of 420.83 g/mol. Its IUPAC name is 7-[2-[2-(4-chloro-2,3,5,6-tetrafluorophenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[2-[2-(4-chloro-2,3,5,6-tetrafluorophenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid
PubChem CID73454004
Molecular FormulaC20H21ClF4O3
Molecular Weight420.83 g/mol
Exact Mass420.11
IUPAC Name7-[2-[2-(4-chloro-2,3,5,6-tetrafluorophenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCCC1C(=O)CCC1C=Cc1c(F)c(F)c(Cl)c(F)c1F
InChIInChI=1S/C20H21ClF4O3/c21-16-19(24)17(22)13(18(23)20(16)25)9-7-11-8-10-14(26)12(11)5-3-1-2-4-6-15(27)28/h7,9,11-12H,1-6,8,10H2,(H,27,28)
InChIKeyRNJVMLBHSUASBV-UHFFFAOYSA-N
XLogP5.93
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.83
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-(4-chloro-2,3,5,6-tetrafluorophenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[2-[2-(4-chloro-2,3,5,6-tetrafluorophenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid (CID 73454004) is 7-[2-[2-(4-chloro-2,3,5,6-tetrafluorophenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[2-[2-(4-chloro-2,3,5,6-tetrafluorophenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[2-[2-(4-chloro-2,3,5,6-tetrafluorophenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid is O=C(O)CCCCCCC1C(=O)CCC1C=Cc1c(F)c(F)c(Cl)c(F)c1F.
What is the InChIKey of 7-[2-[2-(4-chloro-2,3,5,6-tetrafluorophenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid?
The InChIKey is RNJVMLBHSUASBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF4O3/c21-16-19(24)17(22)13(18(23)20(16)25)9-7-11-8-10-14(26)12(11)5-3-1-2-4-6-15(27)28/h7,9,11-12H,1-6,8,10H2,(H,27,28).
What are the key properties of 7-[2-[2-(4-chloro-2,3,5,6-tetrafluorophenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid?
7-[2-[2-(4-chloro-2,3,5,6-tetrafluorophenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid has a molecular weight of 420.83 g/mol, XLogP of 5.93, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[2-(4-chloro-2,3,5,6-tetrafluorophenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 73454004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).