4-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone

C29H12F6O14 — CID 21475488

IUPAC4-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone
SMILESO=C(O)c1ccc(C(c2ccc(C(=O)O)c(C(=O)O)c2)(C(F)(F)F)C(F)(F)F)cc1C(=O)O.O=c1oc(=O)c2cc3c(=O)oc(=O)c3cc12
InChIInChI=1S/C19H10F6O8.C10H2O6/c20-18(21,22)17(19(23,24)25,7-1-3-9(13(26)27)11(5-7)15(30)31)8-2-4-10(14(28)29)12(6-8)16(32)33;11-7-3-1-4-6(10(14)16-8(4)12)2-5(3)9(13)15-7/h1-6H,(H,26,27)(H,28,29)(H,30,31)(H,32,33);1-2H
InChIKeyUAGRGMZVRNUWKH-UHFFFAOYSA-N
MW698.39 g/mol
LogP3.39
Rot. Bonds6

About 4-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone

4-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone (PubChem CID 21475488) has the molecular formula C29H12F6O14 and a molecular weight of 698.39 g/mol. Its IUPAC name is 4-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone.

Molecular Properties

Compound Name4-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone
PubChem CID21475488
Molecular FormulaC29H12F6O14
Molecular Weight698.39 g/mol
Exact Mass698.01
IUPAC Name4-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone
SMILESO=C(O)c1ccc(C(c2ccc(C(=O)O)c(C(=O)O)c2)(C(F)(F)F)C(F)(F)F)cc1C(=O)O.O=c1oc(=O)c2cc3c(=O)oc(=O)c3cc12
InChIInChI=1S/C19H10F6O8.C10H2O6/c20-18(21,22)17(19(23,24)25,7-1-3-9(13(26)27)11(5-7)15(30)31)8-2-4-10(14(28)29)12(6-8)16(32)33;11-7-3-1-4-6(10(14)16-8(4)12)2-5(3)9(13)15-7/h1-6H,(H,26,27)(H,28,29)(H,30,31)(H,32,33);1-2H
InChIKeyUAGRGMZVRNUWKH-UHFFFAOYSA-N
XLogP3.39
TPSA243.76 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500698.39
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 4-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone with MolForge

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Related Compounds

Trimellitic anhydride
CID 11089
4,4'-(Hexafluoroisopropylidene)diphthalic anhydride
CID 70677
1,2-Benzenedicarboxylic acid, 4,4'-[2,2,2-trifluoro-1-(trifluoromethyl)ethylidene]bis-
CID 76394
Ethylene bis[1,3-dihydro-1,3-dioxoisobenzofuran-5-carboxylate]
CID 74420
1,2-Benzenedicarboxylic acid, 4,4'-(2,2,2-trifluoro-1-(trifluoromethyl)ethylidene)bis-, ar,ar'-dimethyl ester
CID 6453795
1,2,4-Benzenetricarboxylic acid, 1,2-bis(phenylmethyl) ester
CID 105788
2,2-Bis(3,4-dicarboxyphenyl)propane dianhydride
CID 74504
4,4'-(Hexafluoroisopropylidene)bis(isobenzofuran-1,3-dione)
CID 19927218
4,4'-(Hexafluoropropylidene)diphthalic anhydride
CID 54325816
Benzene-1,3-dicarboxylic acid;2,2-dimethylpropane-1,3-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid
CID 88694862
4-(2-Hydroxy-hexafluoro-2-propyl) phthalic anhydride
CID 88825954
4-[1-(3,4-Dicarboxyphenyl)-2,2,2-trifluoro-1-phenylethyl]phthalic acid
CID 14513217

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone?
The IUPAC name of 4-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone (CID 21475488) is 4-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone.
What is the SMILES notation for 4-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone?
The canonical SMILES for 4-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone is O=C(O)c1ccc(C(c2ccc(C(=O)O)c(C(=O)O)c2)(C(F)(F)F)C(F)(F)F)cc1C(=O)O.O=c1oc(=O)c2cc3c(=O)oc(=O)c3cc12.
What is the InChIKey of 4-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone?
The InChIKey is UAGRGMZVRNUWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10F6O8.C10H2O6/c20-18(21,22)17(19(23,24)25,7-1-3-9(13(26)27)11(5-7)15(30)31)8-2-4-10(14(28)29)12(6-8)16(32)33;11-7-3-1-4-6(10(14)16-8(4)12)2-5(3)9(13)15-7/h1-6H,(H,26,27)(H,28,29)(H,30,31)(H,32,33);1-2H.
What are the key properties of 4-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone?
4-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone has a molecular weight of 698.39 g/mol, XLogP of 3.39, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone is sourced from PubChem (CID 21475488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).