acetyl acetate;3-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid;1-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3-dimethylbenzene;4-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione

C78H46F18O24 — CID 158273479

About acetyl acetate;3-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid;1-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3-dimethylbenzene;4-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione

acetyl acetate;3-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid;1-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3-dimethylbenzene;4-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione (PubChem CID 158273479) has the molecular formula C78H46F18O24 and a molecular weight of 1709.17 g/mol. Its IUPAC name is acetyl acetate;3-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid;1-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3-dimethylbenzene;4-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;4-[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 Name: acetyl acetate;3-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid;1-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3-dimethylbenzene;4-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione
• PubChem CID: 158273479
• Molecular Formula: C78H46F18O24
• Molecular Weight: 1709.17 g/mol
• Exact Mass: 1708.21
• IUPAC Name: acetyl acetate;3-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid;1-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3-dimethylbenzene;4-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione
• SMILES: CC(=O)OC(C)=O.Cc1ccc(C(c2cccc(C)c2C)(C(F)(F)F)C(F)(F)F)cc1C.O=C(O)c1ccc(C(c2cccc(C(=O)O)c2C(=O)O)(C(F)(F)F)C(F)(F)F)cc1C(=O)O.O=C1OC(=O)c2cc(C(=O)c3cccc4c3C(=O)OC4=O)ccc21.O=C1OC(=O)c2cc(C(c3cccc4c3C(=O)OC4=O)(C(F)(F)F)C(F)(F)F)ccc21
• InChI: InChI=1S/C19H10F6O8.C19H6F6O6.C19H18F6.C17H6O7.C4H6O3/c20-18(21,22)17(19(23,24)25,7-4-5-8(13(26)27)10(6-7)15(30)31)11-3-1-2-9(14(28)29)12(11)16(32)33;20-18(21,22)17(19(23,24)25,7-4-5-8-10(6-7)15(28)30-13(8)26)11-3-1-2-9-12(11)16(29)31-14(9)27;1-11-8-9-15(10-13(11)3)17(18(20,21)22,19(23,24)25)16-7-5-6-12(2)14(16)4;18-13(7-4-5-8-11(6-7)16(21)23-14(8)19)9-2-1-3-10-12(9)17(22)24-15(10)20;1-3(5)7-4(2)6/h1-6H,(H,26,27)(H,28,29)(H,30,31)(H,32,33);1-6H;5-10H,1-4H3;1-6H;1-2H3
• InChIKey: GJIFPJFSLVBGHC-UHFFFAOYSA-N
• XLogP: 15.57
• TPSA: 383.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1709.17
LogP ≤ 5	15.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetyl acetate;3-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid;1-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3-dimethylbenzene;4-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;4-[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 acetyl acetate;3-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid;1-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3-dimethylbenzene;4-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione (CID 158273479) is acetyl acetate;3-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid;1-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3-dimethylbenzene;4-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;4-[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 acetyl acetate;3-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid;1-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3-dimethylbenzene;4-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;4-[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 acetyl acetate;3-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid;1-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3-dimethylbenzene;4-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione is CC(=O)OC(C)=O.Cc1ccc(C(c2cccc(C)c2C)(C(F)(F)F)C(F)(F)F)cc1C.O=C(O)c1ccc(C(c2cccc(C(=O)O)c2C(=O)O)(C(F)(F)F)C(F)(F)F)cc1C(=O)O.O=C1OC(=O)c2cc(C(=O)c3cccc4c3C(=O)OC4=O)ccc21.O=C1OC(=O)c2cc(C(c3cccc4c3C(=O)OC4=O)(C(F)(F)F)C(F)(F)F)ccc21.

What is the InChIKey of acetyl acetate;3-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid;1-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3-dimethylbenzene;4-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;4-[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 GJIFPJFSLVBGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10F6O8.C19H6F6O6.C19H18F6.C17H6O7.C4H6O3/c20-18(21,22)17(19(23,24)25,7-4-5-8(13(26)27)10(6-7)15(30)31)11-3-1-2-9(14(28)29)12(11)16(32)33;20-18(21,22)17(19(23,24)25,7-4-5-8-10(6-7)15(28)30-13(8)26)11-3-1-2-9-12(11)16(29)31-14(9)27;1-11-8-9-15(10-13(11)3)17(18(20,21)22,19(23,24)25)16-7-5-6-12(2)14(16)4;18-13(7-4-5-8-11(6-7)16(21)23-14(8)19)9-2-1-3-10-12(9)17(22)24-15(10)20;1-3(5)7-4(2)6/h1-6H,(H,26,27)(H,28,29)(H,30,31)(H,32,33);1-6H;5-10H,1-4H3;1-6H;1-2H3.

What are the key properties of acetyl acetate;3-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid;1-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3-dimethylbenzene;4-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione?

acetyl acetate;3-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid;1-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3-dimethylbenzene;4-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;4-[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 1709.17 g/mol, XLogP of 15.57, 12 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for acetyl acetate;3-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid;1-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3-dimethylbenzene;4-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;4-[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 158273479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).