4-[1-(3,4-dicarboxyphenoxy)-6-(1,2,2,3,3,3-hexafluoropropyl)cyclohexa-2,4-dien-1-yl]oxyphthalic acid

C25H16F6O10 — CID 89052914

IUPAC4-[1-(3,4-dicarboxyphenoxy)-6-(1,2,2,3,3,3-hexafluoropropyl)cyclohexa-2,4-dien-1-yl]oxyphthalic acid
SMILESO=C(O)c1ccc(OC2(Oc3ccc(C(=O)O)c(C(=O)O)c3)C=CC=CC2C(F)C(F)(F)C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C25H16F6O10/c26-18(24(27,28)25(29,30)31)17-3-1-2-8-23(17,40-11-4-6-13(19(32)33)15(9-11)21(36)37)41-12-5-7-14(20(34)35)16(10-12)22(38)39/h1-10,17-18H,(H,32,33)(H,34,35)(H,36,37)(H,38,39)
InChIKeyWOKGVMUHOUJPSC-UHFFFAOYSA-N
MW590.38 g/mol
LogP4.91
Rot. Bonds10

About 4-[1-(3,4-dicarboxyphenoxy)-6-(1,2,2,3,3,3-hexafluoropropyl)cyclohexa-2,4-dien-1-yl]oxyphthalic acid

4-[1-(3,4-dicarboxyphenoxy)-6-(1,2,2,3,3,3-hexafluoropropyl)cyclohexa-2,4-dien-1-yl]oxyphthalic acid (PubChem CID 89052914) has the molecular formula C25H16F6O10 and a molecular weight of 590.38 g/mol. Its IUPAC name is 4-[1-(3,4-dicarboxyphenoxy)-6-(1,2,2,3,3,3-hexafluoropropyl)cyclohexa-2,4-dien-1-yl]oxyphthalic acid.

Molecular Properties

Compound Name4-[1-(3,4-dicarboxyphenoxy)-6-(1,2,2,3,3,3-hexafluoropropyl)cyclohexa-2,4-dien-1-yl]oxyphthalic acid
PubChem CID89052914
Molecular FormulaC25H16F6O10
Molecular Weight590.38 g/mol
Exact Mass590.06
IUPAC Name4-[1-(3,4-dicarboxyphenoxy)-6-(1,2,2,3,3,3-hexafluoropropyl)cyclohexa-2,4-dien-1-yl]oxyphthalic acid
SMILESO=C(O)c1ccc(OC2(Oc3ccc(C(=O)O)c(C(=O)O)c3)C=CC=CC2C(F)C(F)(F)C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C25H16F6O10/c26-18(24(27,28)25(29,30)31)17-3-1-2-8-23(17,40-11-4-6-13(19(32)33)15(9-11)21(36)37)41-12-5-7-14(20(34)35)16(10-12)22(38)39/h1-10,17-18H,(H,32,33)(H,34,35)(H,36,37)(H,38,39)
InChIKeyWOKGVMUHOUJPSC-UHFFFAOYSA-N
XLogP4.91
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.38
LogP ≤ 54.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 87855598
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4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phthalic acid
CID 23501976
4-(2-fluoro-4-hydroxybutoxy)phthalic acid
CID 174207072
4-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]phthalic acid
CID 150408794
4-(hydroxymethoxy)phthalic acid
CID 59987177
4-boronooxyphthalic acid
CID 142763487
4-[[7a-(3,4-dicarboxyphenoxy)-1,3-dioxo-3aH-2-benzofuran-4-yl]oxy]phthalic acid
CID 141143576
4-[2,6-dibromo-4-[5-[3,5-dibromo-4-(3,4-dicarboxyphenoxy)phenyl]-1,1,2,2,3,3,4,4,5,5-decafluoropentyl]phenoxy]phthalic acid
CID 19931489
4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoic acid
CID 67219946
4-[2-(3,4-dicarboxyphenyl)-1,1,2,2-tetrafluoroethyl]phthalic acid
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4-cyanatophthalic acid
CID 139964459

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,4-dicarboxyphenoxy)-6-(1,2,2,3,3,3-hexafluoropropyl)cyclohexa-2,4-dien-1-yl]oxyphthalic acid?
The IUPAC name of 4-[1-(3,4-dicarboxyphenoxy)-6-(1,2,2,3,3,3-hexafluoropropyl)cyclohexa-2,4-dien-1-yl]oxyphthalic acid (CID 89052914) is 4-[1-(3,4-dicarboxyphenoxy)-6-(1,2,2,3,3,3-hexafluoropropyl)cyclohexa-2,4-dien-1-yl]oxyphthalic acid.
What is the SMILES notation for 4-[1-(3,4-dicarboxyphenoxy)-6-(1,2,2,3,3,3-hexafluoropropyl)cyclohexa-2,4-dien-1-yl]oxyphthalic acid?
The canonical SMILES for 4-[1-(3,4-dicarboxyphenoxy)-6-(1,2,2,3,3,3-hexafluoropropyl)cyclohexa-2,4-dien-1-yl]oxyphthalic acid is O=C(O)c1ccc(OC2(Oc3ccc(C(=O)O)c(C(=O)O)c3)C=CC=CC2C(F)C(F)(F)C(F)(F)F)cc1C(=O)O.
What is the InChIKey of 4-[1-(3,4-dicarboxyphenoxy)-6-(1,2,2,3,3,3-hexafluoropropyl)cyclohexa-2,4-dien-1-yl]oxyphthalic acid?
The InChIKey is WOKGVMUHOUJPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F6O10/c26-18(24(27,28)25(29,30)31)17-3-1-2-8-23(17,40-11-4-6-13(19(32)33)15(9-11)21(36)37)41-12-5-7-14(20(34)35)16(10-12)22(38)39/h1-10,17-18H,(H,32,33)(H,34,35)(H,36,37)(H,38,39).
What are the key properties of 4-[1-(3,4-dicarboxyphenoxy)-6-(1,2,2,3,3,3-hexafluoropropyl)cyclohexa-2,4-dien-1-yl]oxyphthalic acid?
4-[1-(3,4-dicarboxyphenoxy)-6-(1,2,2,3,3,3-hexafluoropropyl)cyclohexa-2,4-dien-1-yl]oxyphthalic acid has a molecular weight of 590.38 g/mol, XLogP of 4.91, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,4-dicarboxyphenoxy)-6-(1,2,2,3,3,3-hexafluoropropyl)cyclohexa-2,4-dien-1-yl]oxyphthalic acid is sourced from PubChem (CID 89052914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).