acetyl acetate;4-[2-(2-carboxy-3-formyloxyphenyl)-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 157163422

IUPACacetyl acetate;4-[2-(2-carboxy-3-formyloxyphenyl)-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
SMILESCC(=O)OC(C)=O.Cc1ccc(C(c2cccc(C)c2C)(C(F)(F)F)C(F)(F)F)cc1C.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.O=COc1cccc(C(c2ccc(C(=O)O)c(C(=O)O)c2)(C(F)(F)F)C(F)(F)F)c1C(=O)O
InChIInChI=1S/C19H10F6O8.C19H6F6O6.C19H18F6.C17H6O7.C4H6O3/c20-18(21,22)17(19(23,24)25,8-4-5-9(14(27)28)10(6-8)15(29)30)11-2-1-3-12(33-7-26)13(11)16(31)32;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/h1-7H,(H,27,28)(H,29,30)(H,31,32);1-6H;5-10H,1-4H3;1-6H;1-2H3
InChIKeyAMQDPSKEMJVKPE-UHFFFAOYSA-N
MW1709.17 g/mol
LogP15.41
Rot. Bonds13

About acetyl acetate;4-[2-(2-carboxy-3-formyloxyphenyl)-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;4-[2-(2-carboxy-3-formyloxyphenyl)-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 157163422) has the molecular formula C78H46F18O24 and a molecular weight of 1709.17 g/mol. Its IUPAC name is acetyl acetate;4-[2-(2-carboxy-3-formyloxyphenyl)-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 Nameacetyl acetate;4-[2-(2-carboxy-3-formyloxyphenyl)-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 CID157163422
Molecular FormulaC78H46F18O24
Molecular Weight1709.17 g/mol
Exact Mass1708.21
IUPAC Nameacetyl acetate;4-[2-(2-carboxy-3-formyloxyphenyl)-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
SMILESCC(=O)OC(C)=O.Cc1ccc(C(c2cccc(C)c2C)(C(F)(F)F)C(F)(F)F)cc1C.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.O=COc1cccc(C(c2ccc(C(=O)O)c(C(=O)O)c2)(C(F)(F)F)C(F)(F)F)c1C(=O)O
InChIInChI=1S/C19H10F6O8.C19H6F6O6.C19H18F6.C17H6O7.C4H6O3/c20-18(21,22)17(19(23,24)25,8-4-5-9(14(27)28)10(6-8)15(29)30)11-2-1-3-12(33-7-26)13(11)16(31)32;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/h1-7H,(H,27,28)(H,29,30)(H,31,32);1-6H;5-10H,1-4H3;1-6H;1-2H3
InChIKeyAMQDPSKEMJVKPE-UHFFFAOYSA-N
XLogP15.41
TPSA372.12 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds13
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001709.17
LogP ≤ 515.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze acetyl acetate;4-[2-(2-carboxy-3-formyloxyphenyl)-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2,3-Dicarboxyphenoxy)phthalic acid;4-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid
CID 20040701
2-Acetyl-5-formyloxy-4-[4-[4-methoxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenoxy]carbonylbenzoic acid
CID 126486200
2-Acetyl-4-[1,1,1,3,3,3-hexafluoro-2-[4-formyloxy-3-[4-[4-methoxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenoxy]carbonylphenyl]propan-2-yl]benzoic acid
CID 126486234
5-[1,1,1,3,3,3-Hexafluoro-2-(1-methylidene-3-oxo-5,6-dihydroinden-5-yl)propan-2-yl]-2-benzofuran-1,3-dione;methane;4-[3-(1-methylidene-3-oxoinden-4-yl)oxy-2,5-bis[3-methyl-5-(trifluoromethyl)phenyl]phenoxy]-2-benzofuran-1,3-dione;4-[3-(1-methylidene-3-oxoinden-4-yl)oxy-2,5-bis(trifluoromethyl)phenoxy]-2-benzofuran-1,3-dione;4-[3-(1-methylidene-3-oxoinden-4-yl)oxy-2-[3-methyl-5-(trifluoromethyl)phenyl]phenoxy]-2-benzofuran-1,3-dione
CID 157093895
3-(2,3-Dicarboxyphenoxy)phthalic acid;4-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid;5-phenylbenzene-1,2,3,4-tetracarboxylic acid
CID 157166549
5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;5-[4-[[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-difluoromethyl]phenoxy]-2-benzofuran-1,3-dione;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione;3-[(2Z,6E,12E,15E,17E)-15-[2-(2,5-dioxooxolan-3-yl)ethylidene]-9-ethenyl-3-propylicosa-2,6,12,17-tetraenyl]oxolane-2,5-dione;3-[(2E,4E)-6-(2,5-dioxooxolan-3-yl)hexa-2,4-dienyl]furan-2,5-dione;6-(2,5-dioxooxolan-3-yl)-7-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone
CID 157242967
2-Carboxy-5-methylphenolate;2-carboxy-5-methyl-3-(trifluoromethyl)benzoate;2,3-dimethyl-5-(trifluoromethyl)benzoate;2-methoxy-5-methyl-3-(trifluoromethyl)benzoate;3-methyl-4,5-bis(trifluoromethyl)benzoate;3-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)benzoate;2-methyl-6-(trifluoromethyl)benzoate;5-methyl-2-(trifluoromethyl)benzoate;2,4,6-trifluoro-3-methyl-5-(trifluoromethyl)benzoate
CID 157358299
5-[1,1,1,3,3,3-hexafluoro-2-(7-methyl-2-oxo-3-phenyl-3H-1-benzofuran-5-yl)propan-2-yl]-4,7-dimethyl-3-phenyl-3H-1-benzofuran-2-one;bis(7-methyl-5-[2-(7-methyl-2-oxo-3-phenyl-3H-1-benzofuran-5-yl)propan-2-yl]-3-phenyl-3H-1-benzofuran-2-one);7-methyl-5-[2-(2-oxo-3-phenyl-3H-1-benzofuran-5-yl)propan-2-yl]-3-phenyl-3H-1-benzofuran-2-one;5-(2-oxo-3-phenyl-3H-1-benzofuran-5-carbonyl)-3-phenyl-3H-1-benzofuran-2-one;5-[1-(2-oxo-3-phenyl-3H-1-benzofuran-5-yl)cyclohexyl]-3-phenyl-3H-1-benzofuran-2-one;5-[1-(2-oxo-3-phenyl-3H-1-benzofuran-5-yl)ethyl]-3-phenyl-3H-1-benzofuran-2-one;5-[(2-oxo-3-phenyl-3H-1-benzofuran-5-yl)methyl]-3-phenyl-3H-1-benzofuran-2-one;5-[1-(2-oxo-3-phenyl-3H-1-benzofuran-5-yl)-1-phenylethyl]-3-phenyl-3H-1-benzofuran-2-one;9,12,14,20-tetramethyl-5,16-diphenyl-7,18-dioxapentacyclo[11.7.0.03,11.04,8.015,19]icosa-1(20),3(11),4(8),9,13,15(19)-hexaene-6,17-dione
CID 157490197
5-(1,3-Dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;5-(2,5-dioxofuran-3-yl)-4,5-dihydro-2-benzofuran-1,3-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone;8-(trifluoromethyl)furo[3,4-f][2]benzofuran-1,3,5,7-tetrone
CID 157815424
CID 157953492
CID 157953492
5-(1,3-Dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione;5-(2,5-dioxooxolan-3-yl)-7-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione
CID 158065924
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

Frequently Asked Questions

What is the IUPAC name of acetyl acetate;4-[2-(2-carboxy-3-formyloxyphenyl)-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;4-[2-(2-carboxy-3-formyloxyphenyl)-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 157163422) is acetyl acetate;4-[2-(2-carboxy-3-formyloxyphenyl)-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;4-[2-(2-carboxy-3-formyloxyphenyl)-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;4-[2-(2-carboxy-3-formyloxyphenyl)-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=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.O=COc1cccc(C(c2ccc(C(=O)O)c(C(=O)O)c2)(C(F)(F)F)C(F)(F)F)c1C(=O)O.
What is the InChIKey of acetyl acetate;4-[2-(2-carboxy-3-formyloxyphenyl)-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 AMQDPSKEMJVKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10F6O8.C19H6F6O6.C19H18F6.C17H6O7.C4H6O3/c20-18(21,22)17(19(23,24)25,8-4-5-9(14(27)28)10(6-8)15(29)30)11-2-1-3-12(33-7-26)13(11)16(31)32;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/h1-7H,(H,27,28)(H,29,30)(H,31,32);1-6H;5-10H,1-4H3;1-6H;1-2H3.
What are the key properties of acetyl acetate;4-[2-(2-carboxy-3-formyloxyphenyl)-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;4-[2-(2-carboxy-3-formyloxyphenyl)-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 15.41, 13 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate;4-[2-(2-carboxy-3-formyloxyphenyl)-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 157163422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).