2-[(2,3,4,5,6-pentafluorophenyl)methoxymethoxy]cyclopent-4-ene-1,3-dione

C13H7F5O4 — CID 58862651

IUPAC2-[(2,3,4,5,6-pentafluorophenyl)methoxymethoxy]cyclopent-4-ene-1,3-dione
SMILESO=C1C=CC(=O)C1OCOCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H7F5O4/c14-8-5(9(15)11(17)12(18)10(8)16)3-21-4-22-13-6(19)1-2-7(13)20/h1-2,13H,3-4H2
InChIKeyJQTJPEDVFYFYOG-UHFFFAOYSA-N
MW322.19 g/mol
LogP1.95
Rot. Bonds5

About 2-[(2,3,4,5,6-pentafluorophenyl)methoxymethoxy]cyclopent-4-ene-1,3-dione

2-[(2,3,4,5,6-pentafluorophenyl)methoxymethoxy]cyclopent-4-ene-1,3-dione (PubChem CID 58862651) has the molecular formula C13H7F5O4 and a molecular weight of 322.19 g/mol. Its IUPAC name is 2-[(2,3,4,5,6-pentafluorophenyl)methoxymethoxy]cyclopent-4-ene-1,3-dione.

Molecular Properties

Compound Name2-[(2,3,4,5,6-pentafluorophenyl)methoxymethoxy]cyclopent-4-ene-1,3-dione
PubChem CID58862651
Molecular FormulaC13H7F5O4
Molecular Weight322.19 g/mol
Exact Mass322.03
IUPAC Name2-[(2,3,4,5,6-pentafluorophenyl)methoxymethoxy]cyclopent-4-ene-1,3-dione
SMILESO=C1C=CC(=O)C1OCOCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H7F5O4/c14-8-5(9(15)11(17)12(18)10(8)16)3-21-4-22-13-6(19)1-2-7(13)20/h1-2,13H,3-4H2
InChIKeyJQTJPEDVFYFYOG-UHFFFAOYSA-N
XLogP1.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.19
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,3,4,5,6-pentafluorophenyl)methoxymethoxy]cyclopent-4-ene-1,3-dione?
The IUPAC name of 2-[(2,3,4,5,6-pentafluorophenyl)methoxymethoxy]cyclopent-4-ene-1,3-dione (CID 58862651) is 2-[(2,3,4,5,6-pentafluorophenyl)methoxymethoxy]cyclopent-4-ene-1,3-dione.
What is the SMILES notation for 2-[(2,3,4,5,6-pentafluorophenyl)methoxymethoxy]cyclopent-4-ene-1,3-dione?
The canonical SMILES for 2-[(2,3,4,5,6-pentafluorophenyl)methoxymethoxy]cyclopent-4-ene-1,3-dione is O=C1C=CC(=O)C1OCOCc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2-[(2,3,4,5,6-pentafluorophenyl)methoxymethoxy]cyclopent-4-ene-1,3-dione?
The InChIKey is JQTJPEDVFYFYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F5O4/c14-8-5(9(15)11(17)12(18)10(8)16)3-21-4-22-13-6(19)1-2-7(13)20/h1-2,13H,3-4H2.
What are the key properties of 2-[(2,3,4,5,6-pentafluorophenyl)methoxymethoxy]cyclopent-4-ene-1,3-dione?
2-[(2,3,4,5,6-pentafluorophenyl)methoxymethoxy]cyclopent-4-ene-1,3-dione has a molecular weight of 322.19 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3,4,5,6-pentafluorophenyl)methoxymethoxy]cyclopent-4-ene-1,3-dione is sourced from PubChem (CID 58862651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).