5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;5-[2-(1,3-dioxoinden-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione

C37H14F6O12 — CID 91345977

IUPAC5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;5-[2-(1,3-dioxoinden-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione
SMILESO=C(c1ccc2c(c1)C(=O)OC2=O)c1ccc2c(c1)C(=O)OC2=O.O=C1CC(=O)c2cc(C(c3ccc4c(c3)C(=O)OC4=O)(C(F)(F)F)C(F)(F)F)ccc21
InChIInChI=1S/C20H8F6O5.C17H6O7/c21-19(22,23)18(20(24,25)26,8-1-3-10-12(5-8)15(28)7-14(10)27)9-2-4-11-13(6-9)17(30)31-16(11)29;18-13(7-1-3-9-11(5-7)16(21)23-14(9)19)8-2-4-10-12(6-8)17(22)24-15(10)20/h1-6H,7H2;1-6H
InChIKeyNKWOYOUAXRJCTE-UHFFFAOYSA-N
MW764.50 g/mol
LogP5.72
Rot. Bonds4

About 5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;5-[2-(1,3-dioxoinden-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione

5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;5-[2-(1,3-dioxoinden-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione (PubChem CID 91345977) has the molecular formula C37H14F6O12 and a molecular weight of 764.50 g/mol. Its IUPAC name is 5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;5-[2-(1,3-dioxoinden-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;5-[2-(1,3-dioxoinden-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione
PubChem CID91345977
Molecular FormulaC37H14F6O12
Molecular Weight764.50 g/mol
Exact Mass764.04
IUPAC Name5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;5-[2-(1,3-dioxoinden-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione
SMILESO=C(c1ccc2c(c1)C(=O)OC2=O)c1ccc2c(c1)C(=O)OC2=O.O=C1CC(=O)c2cc(C(c3ccc4c(c3)C(=O)OC4=O)(C(F)(F)F)C(F)(F)F)ccc21
InChIInChI=1S/C20H8F6O5.C17H6O7/c21-19(22,23)18(20(24,25)26,8-1-3-10-12(5-8)15(28)7-14(10)27)9-2-4-11-13(6-9)17(30)31-16(11)29;18-13(7-1-3-9-11(5-7)16(21)23-14(9)19)8-2-4-10-12(6-8)17(22)24-15(10)20/h1-6H,7H2;1-6H
InChIKeyNKWOYOUAXRJCTE-UHFFFAOYSA-N
XLogP5.72
TPSA181.32 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500764.50
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;5-[2-(1,3-dioxoinden-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione with MolForge

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Related Compounds

5,5'-[alpha-(Trifluoromethyl)benzylidene]bis(isobenzofuran-1,3-dione)
CID 14438321
5-[2-(1,3-Dioxoinden-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione
CID 20578095
4-[2-(3,4-Dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone
CID 21475488
5-[2-(1,3-Dioxoinden-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione
CID 53902483
5-[2-(1,3-Dioxobenzo[e][2]benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzo[e][2]benzofuran-1,3-dione
CID 53983896
5-[2-(1,3-Dioxoinden-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxoinden-5-yl)propan-2-yl]-2-benzofuran-1,3-dione
CID 54220156
5-[1-(1,3-Dioxo-2-benzofuran-5-yl)-1,2,2-trifluoro-2-phenylethyl]-2-benzofuran-1,3-dione
CID 54367988
4,8-Bis(trifluoromethyl)cyclopenta[f][2]benzofuran-1,3,5,7-tetrone;8-(trifluoromethyl)furo[3,4-f][2]benzofuran-1,3,5,7-tetrone
CID 56632267
5-[2-(1,3-Dioxo-2-benzofuran-5-yl)-1,1,1,3-tetrafluoropropan-2-yl]-2-benzofuran-1,3-dione
CID 88557732
4-[1-(1,3-Dioxo-2-benzofuran-4-yl)-2,2,2-trifluoro-1-phenylethyl]-2-benzofuran-1,3-dione
CID 88921212
5-[1,1,1,3,3-Pentafluoro-2-(3-methylidene-1-oxo-2-benzofuran-5-yl)propan-2-yl]-2-benzofuran-1,3-dione
CID 89197096
5-[1,1,1,3,3,3-Hexafluoro-2-(3-methylidene-1-oxo-2-benzofuran-5-yl)propan-2-yl]-2-benzofuran-1,3-dione
CID 89361990

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;5-[2-(1,3-dioxoinden-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione?
The IUPAC name of 5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;5-[2-(1,3-dioxoinden-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione (CID 91345977) is 5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;5-[2-(1,3-dioxoinden-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione.
What is the SMILES notation for 5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;5-[2-(1,3-dioxoinden-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione?
The canonical SMILES for 5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;5-[2-(1,3-dioxoinden-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione is O=C(c1ccc2c(c1)C(=O)OC2=O)c1ccc2c(c1)C(=O)OC2=O.O=C1CC(=O)c2cc(C(c3ccc4c(c3)C(=O)OC4=O)(C(F)(F)F)C(F)(F)F)ccc21.
What is the InChIKey of 5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;5-[2-(1,3-dioxoinden-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione?
The InChIKey is NKWOYOUAXRJCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H8F6O5.C17H6O7/c21-19(22,23)18(20(24,25)26,8-1-3-10-12(5-8)15(28)7-14(10)27)9-2-4-11-13(6-9)17(30)31-16(11)29;18-13(7-1-3-9-11(5-7)16(21)23-14(9)19)8-2-4-10-12(6-8)17(22)24-15(10)20/h1-6H,7H2;1-6H.
What are the key properties of 5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;5-[2-(1,3-dioxoinden-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione?
5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;5-[2-(1,3-dioxoinden-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione has a molecular weight of 764.50 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;5-[2-(1,3-dioxoinden-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione is sourced from PubChem (CID 91345977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).