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

C51H30F6O25 — CID 157166549

IUPAC3-(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
SMILESO=C(O)c1cc(-c2ccccc2)c(C(=O)O)c(C(=O)O)c1C(=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.O=C(O)c1cccc(Oc2cccc(C(=O)O)c2C(=O)O)c1C(=O)O
InChIInChI=1S/C19H10F6O8.C16H10O9.C16H10O8/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;17-13(18)7-3-1-5-9(11(7)15(21)22)25-10-6-2-4-8(14(19)20)12(10)16(23)24;17-13(18)9-6-8(7-4-2-1-3-5-7)10(14(19)20)12(16(23)24)11(9)15(21)22/h1-6H,(H,26,27)(H,28,29)(H,30,31)(H,32,33);1-6H,(H,17,18)(H,19,20)(H,21,22)(H,23,24);1-6H,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKeyAMZBGUVPUIDWAW-UHFFFAOYSA-N
MW1156.76 g/mol
LogP8.31
Rot. Bonds17

About 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

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 (PubChem CID 157166549) has the molecular formula C51H30F6O25 and a molecular weight of 1156.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID157166549
Molecular FormulaC51H30F6O25
Molecular Weight1156.76 g/mol
Exact Mass1156.10
IUPAC Name3-(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
SMILESO=C(O)c1cc(-c2ccccc2)c(C(=O)O)c(C(=O)O)c1C(=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.O=C(O)c1cccc(Oc2cccc(C(=O)O)c2C(=O)O)c1C(=O)O
InChIInChI=1S/C19H10F6O8.C16H10O9.C16H10O8/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;17-13(18)7-3-1-5-9(11(7)15(21)22)25-10-6-2-4-8(14(19)20)12(10)16(23)24;17-13(18)9-6-8(7-4-2-1-3-5-7)10(14(19)20)12(16(23)24)11(9)15(21)22/h1-6H,(H,26,27)(H,28,29)(H,30,31)(H,32,33);1-6H,(H,17,18)(H,19,20)(H,21,22)(H,23,24);1-6H,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKeyAMZBGUVPUIDWAW-UHFFFAOYSA-N
XLogP8.31
TPSA456.83 Ų
H-Bond Donors12
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001156.76
LogP ≤ 58.31
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)c1cc(-c2ccccc2)c(C(=O)O)c(C(=O)O)c1C(=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.O=C(O)c1cccc(Oc2cccc(C(=O)O)c2C(=O)O)c1C(=O)O.
What is the InChIKey of 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?
The InChIKey is AMZBGUVPUIDWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10F6O8.C16H10O9.C16H10O8/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;17-13(18)7-3-1-5-9(11(7)15(21)22)25-10-6-2-4-8(14(19)20)12(10)16(23)24;17-13(18)9-6-8(7-4-2-1-3-5-7)10(14(19)20)12(16(23)24)11(9)15(21)22/h1-6H,(H,26,27)(H,28,29)(H,30,31)(H,32,33);1-6H,(H,17,18)(H,19,20)(H,21,22)(H,23,24);1-6H,(H,17,18)(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 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?
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 has a molecular weight of 1156.76 g/mol, XLogP of 8.31, 17 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157166549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).