5-[1-[3,5-bis(trifluoromethyl)phenyl]-1-(1,3-dioxo-2-benzofuran-5-yl)-2,2,2-trifluoroethyl]-2-benzofuran-1,3-dione

C26H9F9O6 — CID 101393933

IUPAC5-[1-[3,5-bis(trifluoromethyl)phenyl]-1-(1,3-dioxo-2-benzofuran-5-yl)-2,2,2-trifluoroethyl]-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2cc(C(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(c3ccc4c(c3)C(=O)OC4=O)C(F)(F)F)ccc21
InChIInChI=1S/C26H9F9O6/c27-24(28,29)13-5-12(6-14(7-13)25(30,31)32)23(26(33,34)35,10-1-3-15-17(8-10)21(38)40-19(15)36)11-2-4-16-18(9-11)22(39)41-20(16)37/h1-9H
InChIKeyFQHPSVJSGCFNPI-UHFFFAOYSA-N
MW588.33 g/mol
LogP6.24
Rot. Bonds3

About 5-[1-[3,5-bis(trifluoromethyl)phenyl]-1-(1,3-dioxo-2-benzofuran-5-yl)-2,2,2-trifluoroethyl]-2-benzofuran-1,3-dione

5-[1-[3,5-bis(trifluoromethyl)phenyl]-1-(1,3-dioxo-2-benzofuran-5-yl)-2,2,2-trifluoroethyl]-2-benzofuran-1,3-dione (PubChem CID 101393933) has the molecular formula C26H9F9O6 and a molecular weight of 588.33 g/mol. Its IUPAC name is 5-[1-[3,5-bis(trifluoromethyl)phenyl]-1-(1,3-dioxo-2-benzofuran-5-yl)-2,2,2-trifluoroethyl]-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-[1-[3,5-bis(trifluoromethyl)phenyl]-1-(1,3-dioxo-2-benzofuran-5-yl)-2,2,2-trifluoroethyl]-2-benzofuran-1,3-dione
PubChem CID101393933
Molecular FormulaC26H9F9O6
Molecular Weight588.33 g/mol
Exact Mass588.03
IUPAC Name5-[1-[3,5-bis(trifluoromethyl)phenyl]-1-(1,3-dioxo-2-benzofuran-5-yl)-2,2,2-trifluoroethyl]-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2cc(C(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(c3ccc4c(c3)C(=O)OC4=O)C(F)(F)F)ccc21
InChIInChI=1S/C26H9F9O6/c27-24(28,29)13-5-12(6-14(7-13)25(30,31)32)23(26(33,34)35,10-1-3-15-17(8-10)21(38)40-19(15)36)11-2-4-16-18(9-11)22(39)41-20(16)37/h1-9H
InChIKeyFQHPSVJSGCFNPI-UHFFFAOYSA-N
XLogP6.24
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.33
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[3,5-bis(trifluoromethyl)phenyl]-1-(1,3-dioxo-2-benzofuran-5-yl)-2,2,2-trifluoroethyl]-2-benzofuran-1,3-dione?
The IUPAC name of 5-[1-[3,5-bis(trifluoromethyl)phenyl]-1-(1,3-dioxo-2-benzofuran-5-yl)-2,2,2-trifluoroethyl]-2-benzofuran-1,3-dione (CID 101393933) is 5-[1-[3,5-bis(trifluoromethyl)phenyl]-1-(1,3-dioxo-2-benzofuran-5-yl)-2,2,2-trifluoroethyl]-2-benzofuran-1,3-dione.
What is the SMILES notation for 5-[1-[3,5-bis(trifluoromethyl)phenyl]-1-(1,3-dioxo-2-benzofuran-5-yl)-2,2,2-trifluoroethyl]-2-benzofuran-1,3-dione?
The canonical SMILES for 5-[1-[3,5-bis(trifluoromethyl)phenyl]-1-(1,3-dioxo-2-benzofuran-5-yl)-2,2,2-trifluoroethyl]-2-benzofuran-1,3-dione is O=C1OC(=O)c2cc(C(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(c3ccc4c(c3)C(=O)OC4=O)C(F)(F)F)ccc21.
What is the InChIKey of 5-[1-[3,5-bis(trifluoromethyl)phenyl]-1-(1,3-dioxo-2-benzofuran-5-yl)-2,2,2-trifluoroethyl]-2-benzofuran-1,3-dione?
The InChIKey is FQHPSVJSGCFNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H9F9O6/c27-24(28,29)13-5-12(6-14(7-13)25(30,31)32)23(26(33,34)35,10-1-3-15-17(8-10)21(38)40-19(15)36)11-2-4-16-18(9-11)22(39)41-20(16)37/h1-9H.
What are the key properties of 5-[1-[3,5-bis(trifluoromethyl)phenyl]-1-(1,3-dioxo-2-benzofuran-5-yl)-2,2,2-trifluoroethyl]-2-benzofuran-1,3-dione?
5-[1-[3,5-bis(trifluoromethyl)phenyl]-1-(1,3-dioxo-2-benzofuran-5-yl)-2,2,2-trifluoroethyl]-2-benzofuran-1,3-dione has a molecular weight of 588.33 g/mol, XLogP of 6.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[3,5-bis(trifluoromethyl)phenyl]-1-(1,3-dioxo-2-benzofuran-5-yl)-2,2,2-trifluoroethyl]-2-benzofuran-1,3-dione is sourced from PubChem (CID 101393933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).