cyclopentane-1,1,2,2-tetracarboxylic acid;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione

C28H16F6O14 — CID 88790526

IUPACcyclopentane-1,1,2,2-tetracarboxylic acid;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione
SMILESO=C(O)C1(C(=O)O)CCCC1(C(=O)O)C(=O)O.O=C1OC(=O)c2cc(C(c3ccc4c(c3)C(=O)OC4=O)(C(F)(F)F)C(F)(F)F)ccc21
InChIInChI=1S/C19H6F6O6.C9H10O8/c20-18(21,22)17(19(23,24)25,7-1-3-9-11(5-7)15(28)30-13(9)26)8-2-4-10-12(6-8)16(29)31-14(10)27;10-4(11)8(5(12)13)2-1-3-9(8,6(14)15)7(16)17/h1-6H;1-3H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)
InChIKeyAQZGANKOLBGMKL-UHFFFAOYSA-N
MW690.41 g/mol
LogP3.20
Rot. Bonds6

About cyclopentane-1,1,2,2-tetracarboxylic acid;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione

cyclopentane-1,1,2,2-tetracarboxylic acid;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione (PubChem CID 88790526) has the molecular formula C28H16F6O14 and a molecular weight of 690.41 g/mol. Its IUPAC name is cyclopentane-1,1,2,2-tetracarboxylic acid;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione.

Molecular Properties

Compound Namecyclopentane-1,1,2,2-tetracarboxylic acid;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione
PubChem CID88790526
Molecular FormulaC28H16F6O14
Molecular Weight690.41 g/mol
Exact Mass690.04
IUPAC Namecyclopentane-1,1,2,2-tetracarboxylic acid;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione
SMILESO=C(O)C1(C(=O)O)CCCC1(C(=O)O)C(=O)O.O=C1OC(=O)c2cc(C(c3ccc4c(c3)C(=O)OC4=O)(C(F)(F)F)C(F)(F)F)ccc21
InChIInChI=1S/C19H6F6O6.C9H10O8/c20-18(21,22)17(19(23,24)25,7-1-3-9-11(5-7)15(28)30-13(9)26)8-2-4-10-12(6-8)16(29)31-14(10)27;10-4(11)8(5(12)13)2-1-3-9(8,6(14)15)7(16)17/h1-6H;1-3H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)
InChIKeyAQZGANKOLBGMKL-UHFFFAOYSA-N
XLogP3.20
TPSA235.94 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.41
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclopentane-1,1,2,2-tetracarboxylic acid;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione?
The IUPAC name of cyclopentane-1,1,2,2-tetracarboxylic acid;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione (CID 88790526) is cyclopentane-1,1,2,2-tetracarboxylic acid;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione.
What is the SMILES notation for cyclopentane-1,1,2,2-tetracarboxylic acid;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione?
The canonical SMILES for cyclopentane-1,1,2,2-tetracarboxylic acid;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione is O=C(O)C1(C(=O)O)CCCC1(C(=O)O)C(=O)O.O=C1OC(=O)c2cc(C(c3ccc4c(c3)C(=O)OC4=O)(C(F)(F)F)C(F)(F)F)ccc21.
What is the InChIKey of cyclopentane-1,1,2,2-tetracarboxylic acid;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione?
The InChIKey is AQZGANKOLBGMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H6F6O6.C9H10O8/c20-18(21,22)17(19(23,24)25,7-1-3-9-11(5-7)15(28)30-13(9)26)8-2-4-10-12(6-8)16(29)31-14(10)27;10-4(11)8(5(12)13)2-1-3-9(8,6(14)15)7(16)17/h1-6H;1-3H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17).
What are the key properties of cyclopentane-1,1,2,2-tetracarboxylic acid;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione?
cyclopentane-1,1,2,2-tetracarboxylic acid;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione has a molecular weight of 690.41 g/mol, XLogP of 3.20, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentane-1,1,2,2-tetracarboxylic acid;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione is sourced from PubChem (CID 88790526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).