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

C40H22F6O10 — CID 54220156

IUPAC5-[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
SMILESCC(C)(c1ccc2c(c1)C(=O)CC2=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.C20H14O5/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;1-20(2,10-3-5-12-14(7-10)17(22)9-16(12)21)11-4-6-13-15(8-11)19(24)25-18(13)23/h1-6H,7H2;3-8H,9H2,1-2H3
InChIKeyQBZUPXNORCSKCC-UHFFFAOYSA-N
MW776.59 g/mol
LogP7.27
Rot. Bonds4

About 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

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 (PubChem CID 54220156) has the molecular formula C40H22F6O10 and a molecular weight of 776.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID54220156
Molecular FormulaC40H22F6O10
Molecular Weight776.59 g/mol
Exact Mass776.11
IUPAC Name5-[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
SMILESCC(C)(c1ccc2c(c1)C(=O)CC2=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.C20H14O5/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;1-20(2,10-3-5-12-14(7-10)17(22)9-16(12)21)11-4-6-13-15(8-11)19(24)25-18(13)23/h1-6H,7H2;3-8H,9H2,1-2H3
InChIKeyQBZUPXNORCSKCC-UHFFFAOYSA-N
XLogP7.27
TPSA155.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.59
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

4,4'-(Hexafluoroisopropylidene)diphthalic anhydride
CID 70677
methyl 2,5-bis[(E)-2-(9,9-dioctylfluoren-2-yl)-1,2-difluoroethenyl]benzoate
CID 134974254
5,5'-[alpha-(Trifluoromethyl)benzylidene]bis(isobenzofuran-1,3-dione)
CID 14438321
5-[2-(1,3-Dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione
CID 14597982
5-[2-(1,3-Dioxoinden-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione
CID 20578095
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
Fluoro 2-(4,7-difluoro-1,3-dioxo-2-benzofuran-5-yl)-2-(1,3-dioxo-2-benzofuran-5-yl)-3,3,3-trifluoropropanoate
CID 54198432
5-[1-(1,3-Dioxo-2-benzofuran-5-yl)-1,2,2-trifluoro-2-phenylethyl]-2-benzofuran-1,3-dione
CID 54367988
5-[2-(6,7-Dimethyl-1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-4,6,7-trimethyl-2-benzofuran-1,3-dione
CID 58091740
2-[3-[3-[2-[2-Carboxy-4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoyl]oxyethoxy]-3-oxopropanoyl]oxypropanoyl]-5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid
CID 59558964
4-[2-(1,3-Dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione
CID 59731092

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(c1ccc2c(c1)C(=O)CC2=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-[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?
The InChIKey is QBZUPXNORCSKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H8F6O5.C20H14O5/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;1-20(2,10-3-5-12-14(7-10)17(22)9-16(12)21)11-4-6-13-15(8-11)19(24)25-18(13)23/h1-6H,7H2;3-8H,9H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 776.59 g/mol, XLogP of 7.27, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54220156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).