8-(2,3,4,5,6-pentafluorophenoxy)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione

C18H5F5O4 — CID 121316610

IUPAC8-(2,3,4,5,6-pentafluorophenoxy)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
SMILESO=C1OC(=O)c2ccc(Oc3c(F)c(F)c(F)c(F)c3F)c3cccc1c23
InChIInChI=1S/C18H5F5O4/c19-11-12(20)14(22)16(15(23)13(11)21)26-9-5-4-8-10-6(9)2-1-3-7(10)17(24)27-18(8)25/h1-5H
InChIKeyXHFWLBOZHFIOGG-UHFFFAOYSA-N
MW380.22 g/mol
LogP4.64
Rot. Bonds2

About 8-(2,3,4,5,6-pentafluorophenoxy)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione

8-(2,3,4,5,6-pentafluorophenoxy)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione (PubChem CID 121316610) has the molecular formula C18H5F5O4 and a molecular weight of 380.22 g/mol. Its IUPAC name is 8-(2,3,4,5,6-pentafluorophenoxy)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione.

Molecular Properties

Compound Name8-(2,3,4,5,6-pentafluorophenoxy)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
PubChem CID121316610
Molecular FormulaC18H5F5O4
Molecular Weight380.22 g/mol
Exact Mass380.01
IUPAC Name8-(2,3,4,5,6-pentafluorophenoxy)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
SMILESO=C1OC(=O)c2ccc(Oc3c(F)c(F)c(F)c(F)c3F)c3cccc1c23
InChIInChI=1S/C18H5F5O4/c19-11-12(20)14(22)16(15(23)13(11)21)26-9-5-4-8-10-6(9)2-1-3-7(10)17(24)27-18(8)25/h1-5H
InChIKeyXHFWLBOZHFIOGG-UHFFFAOYSA-N
XLogP4.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.22
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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 8-(2,3,4,5,6-pentafluorophenoxy)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione?
The IUPAC name of 8-(2,3,4,5,6-pentafluorophenoxy)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione (CID 121316610) is 8-(2,3,4,5,6-pentafluorophenoxy)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione.
What is the SMILES notation for 8-(2,3,4,5,6-pentafluorophenoxy)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione?
The canonical SMILES for 8-(2,3,4,5,6-pentafluorophenoxy)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione is O=C1OC(=O)c2ccc(Oc3c(F)c(F)c(F)c(F)c3F)c3cccc1c23.
What is the InChIKey of 8-(2,3,4,5,6-pentafluorophenoxy)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione?
The InChIKey is XHFWLBOZHFIOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H5F5O4/c19-11-12(20)14(22)16(15(23)13(11)21)26-9-5-4-8-10-6(9)2-1-3-7(10)17(24)27-18(8)25/h1-5H.
What are the key properties of 8-(2,3,4,5,6-pentafluorophenoxy)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione?
8-(2,3,4,5,6-pentafluorophenoxy)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione has a molecular weight of 380.22 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,3,4,5,6-pentafluorophenoxy)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione is sourced from PubChem (CID 121316610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).