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

C42H22F12O17 — CID 157310438

IUPACacetyl acetate;3-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid;4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione
SMILESCC(=O)OC(C)=O.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(c3cccc4c3C(=O)OC4=O)(C(F)(F)F)C(F)(F)F)ccc21
InChIInChI=1S/C19H10F6O8.C19H6F6O6.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;1-3(5)7-4(2)6/h1-6H,(H,26,27)(H,28,29)(H,30,31)(H,32,33);1-6H;1-2H3
InChIKeyBCZARYMQIVVNGV-UHFFFAOYSA-N
MW1026.60 g/mol
LogP7.70
Rot. Bonds8

About acetyl acetate;3-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid;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;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 157310438) has the molecular formula C42H22F12O17 and a molecular weight of 1026.60 g/mol. Its IUPAC name is acetyl acetate;3-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid;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 Nameacetyl acetate;3-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid;4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione
PubChem CID157310438
Molecular FormulaC42H22F12O17
Molecular Weight1026.60 g/mol
Exact Mass1026.07
IUPAC Nameacetyl acetate;3-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid;4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione
SMILESCC(=O)OC(C)=O.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(c3cccc4c3C(=O)OC4=O)(C(F)(F)F)C(F)(F)F)ccc21
InChIInChI=1S/C19H10F6O8.C19H6F6O6.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;1-3(5)7-4(2)6/h1-6H,(H,26,27)(H,28,29)(H,30,31)(H,32,33);1-6H;1-2H3
InChIKeyBCZARYMQIVVNGV-UHFFFAOYSA-N
XLogP7.70
TPSA279.31 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001026.60
LogP ≤ 57.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze acetyl acetate;3-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid;4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione with MolForge

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Related Compounds

4,4'-(Hexafluoroisopropylidene)diphthalic anhydride
CID 70677
1,2-Benzenedicarboxylic acid, 4,4'-(2,2,2-trifluoro-1-(trifluoromethyl)ethylidene)bis-, ar,ar'-dimethyl ester
CID 6453795
1,2-Benzenedicarboxylic acid, 4,4'-(2,2,2-trifluoro-1-(trifluoromethyl)ethylidene)bis-, 1,1',2,2'-tetraethyl ester
CID 105801
4,4'-(Hexafluoroisopropylidene)bis(isobenzofuran-1,3-dione)
CID 19927218
4,4'-(Hexafluoropropylidene)diphthalic anhydride
CID 54325816
Benzene-1,3-dicarboxylic acid;2-benzofuran-1,3-dione;2,2-dimethylpropane-1,3-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid;hexanedioic acid
CID 171668
4-Methoxycarbonyl-2,6-bis[4-(trifluoromethyl)phenyl]benzoic acid
CID 135059702
Diethyl 4-[4,5-bis(ethoxycarbonyl)-2-[4-(3,4,5-trifluorophenyl)phenyl]phenyl]-5-[4-(3,4,5-trifluorophenyl)phenyl]benzene-1,2-dicarboxylate
CID 139195707
Benzene-1,3-dicarboxylic acid;benzoic acid;2,2-dimethylpropane-1,3-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid;ethane-1,2-diol;hexanedioic acid;terephthalic acid
CID 170852163
6-Tert-butyl-3-(2-carboxyphenyl)-1-oxo-3-phenyl-2-benzofuran-4-carboxylic acid
CID 357632
1,2-Benzenedicarboxylic acid, 4,4'-(2,2,2-trifluoro-1-(trifluoromethyl)ethylidene)bis-, diethyl ester
CID 3085505
5,5'-[alpha-(Trifluoromethyl)benzylidene]bis(isobenzofuran-1,3-dione)
CID 14438321

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;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;4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione (CID 157310438) is acetyl acetate;3-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid;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;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;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.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(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;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 BCZARYMQIVVNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10F6O8.C19H6F6O6.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;1-3(5)7-4(2)6/h1-6H,(H,26,27)(H,28,29)(H,30,31)(H,32,33);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;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;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 1026.60 g/mol, XLogP of 7.70, 8 rotatable bonds, 4 hydrogen bond donors, and 13 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;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 157310438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).