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

C24H19F3O6 — CID 58091740

IUPAC5-[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
SMILESCc1c(C(C)(c2c(C)c(C)c3c(c2C)C(=O)OC3=O)C(F)(F)F)cc2c(c1C)C(=O)OC2=O
InChIInChI=1S/C24H19F3O6/c1-8-9(2)15-13(19(28)32-20(15)29)7-14(8)23(6,24(25,26)27)18-11(4)10(3)16-17(12(18)5)22(31)33-21(16)30/h7H,1-6H3
InChIKeyVKVAQCNVJWOQOI-UHFFFAOYSA-N
MW460.40 g/mol
LogP4.72
Rot. Bonds2

About 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

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 (PubChem CID 58091740) has the molecular formula C24H19F3O6 and a molecular weight of 460.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID58091740
Molecular FormulaC24H19F3O6
Molecular Weight460.40 g/mol
Exact Mass460.11
IUPAC Name5-[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
SMILESCc1c(C(C)(c2c(C)c(C)c3c(c2C)C(=O)OC3=O)C(F)(F)F)cc2c(c1C)C(=O)OC2=O
InChIInChI=1S/C24H19F3O6/c1-8-9(2)15-13(19(28)32-20(15)29)7-14(8)23(6,24(25,26)27)18-11(4)10(3)16-17(12(18)5)22(31)33-21(16)30/h7H,1-6H3
InChIKeyVKVAQCNVJWOQOI-UHFFFAOYSA-N
XLogP4.72
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.40
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

Pyromellitic dianhydride
CID 6966
4-Methylphthalic anhydride
CID 88069
4,4'-Carbonyldiphthalic anhydride
CID 75498
5,5'-Bi-2-benzofuran-1,1',3,3'-tetrone
CID 75494
4,4'-(Hexafluoroisopropylidene)diphthalic anhydride
CID 70677
[4,5'-Biisobenzofuran]-1,1',3,3'-tetrone
CID 3084646
1,3-Isobenzofurandione, 5-(2-phenylethynyl)-
CID 11053989
methyl (2R)-2-[3-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-1H-2-benzofuran-4-yl]propanoate
CID 14706908
4-tert-Butylphthalic anhydride
CID 122930
2,3,6,7-Naphthalenetetracarboxylic 2,3:6,7-Dianhydride
CID 10221019
1,2-Benzenedicarboxylic acid, 4,4'-(2,2,2-trifluoro-1-(trifluoromethyl)ethylidene)bis-, ar,ar'-dimethyl ester
CID 6453795
trimethyl (1S,4aS)-1,4a,8,9-tetramethyl-2,3,4,10a-tetrahydrophenanthrene-1,6,7-tricarboxylate
CID 44362135

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(C(C)(c2c(C)c(C)c3c(c2C)C(=O)OC3=O)C(F)(F)F)cc2c(c1C)C(=O)OC2=O.
What is the InChIKey of 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?
The InChIKey is VKVAQCNVJWOQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3O6/c1-8-9(2)15-13(19(28)32-20(15)29)7-14(8)23(6,24(25,26)27)18-11(4)10(3)16-17(12(18)5)22(31)33-21(16)30/h7H,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 460.40 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58091740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).