4-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid

C38H20F12O16 — CID 19745249

IUPAC4-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid
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=C(O)c1ccc(C(c2ccc(C(=O)O)c(C(=O)O)c2)(C(F)(F)F)C(F)(F)F)cc1C(=O)O
InChIInChI=1S/2C19H10F6O8/c2*20-18(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/h2*1-6H,(H,26,27)(H,28,29)(H,30,31)(H,32,33)
InChIKeyBFENJXKQVBKHIG-UHFFFAOYSA-N
MW960.54 g/mol
LogP7.78
Rot. Bonds12

About 4-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid

4-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid (PubChem CID 19745249) has the molecular formula C38H20F12O16 and a molecular weight of 960.54 g/mol. Its IUPAC name is 4-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid.

Molecular Properties

Compound Name4-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid
PubChem CID19745249
Molecular FormulaC38H20F12O16
Molecular Weight960.54 g/mol
Exact Mass960.06
IUPAC Name4-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid
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=C(O)c1ccc(C(c2ccc(C(=O)O)c(C(=O)O)c2)(C(F)(F)F)C(F)(F)F)cc1C(=O)O
InChIInChI=1S/2C19H10F6O8/c2*20-18(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/h2*1-6H,(H,26,27)(H,28,29)(H,30,31)(H,32,33)
InChIKeyBFENJXKQVBKHIG-UHFFFAOYSA-N
XLogP7.78
TPSA298.40 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500960.54
LogP ≤ 57.78
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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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?
The IUPAC name of 4-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid (CID 19745249) is 4-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid.
What is the SMILES notation for 4-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid?
The canonical SMILES for 4-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid 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=C(O)c1ccc(C(c2ccc(C(=O)O)c(C(=O)O)c2)(C(F)(F)F)C(F)(F)F)cc1C(=O)O.
What is the InChIKey of 4-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid?
The InChIKey is BFENJXKQVBKHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H10F6O8/c2*20-18(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/h2*1-6H,(H,26,27)(H,28,29)(H,30,31)(H,32,33).
What are the key properties of 4-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid?
4-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid has a molecular weight of 960.54 g/mol, XLogP of 7.78, 12 rotatable bonds, 8 hydrogen bond donors, and 8 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 is sourced from PubChem (CID 19745249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).