4-[[2-(3,4-dicarboxyphenoxy)-2-adamantyl]oxy]phthalic acid

C26H24O10 — CID 67507253

IUPAC4-[[2-(3,4-dicarboxyphenoxy)-2-adamantyl]oxy]phthalic acid
SMILESO=C(O)c1ccc(OC2(Oc3ccc(C(=O)O)c(C(=O)O)c3)C3CC4CC(C3)CC2C4)cc1C(=O)O
InChIInChI=1S/C26H24O10/c27-22(28)18-3-1-16(10-20(18)24(31)32)35-26(14-6-12-5-13(8-14)9-15(26)7-12)36-17-2-4-19(23(29)30)21(11-17)25(33)34/h1-4,10-15H,5-9H2,(H,27,28)(H,29,30)(H,31,32)(H,33,34)
InChIKeyUUEBAHUSUQZNDE-UHFFFAOYSA-N
MW496.47 g/mol
LogP4.09
Rot. Bonds8

About 4-[[2-(3,4-dicarboxyphenoxy)-2-adamantyl]oxy]phthalic acid

4-[[2-(3,4-dicarboxyphenoxy)-2-adamantyl]oxy]phthalic acid (PubChem CID 67507253) has the molecular formula C26H24O10 and a molecular weight of 496.47 g/mol. Its IUPAC name is 4-[[2-(3,4-dicarboxyphenoxy)-2-adamantyl]oxy]phthalic acid.

Molecular Properties

Compound Name4-[[2-(3,4-dicarboxyphenoxy)-2-adamantyl]oxy]phthalic acid
PubChem CID67507253
Molecular FormulaC26H24O10
Molecular Weight496.47 g/mol
Exact Mass496.14
IUPAC Name4-[[2-(3,4-dicarboxyphenoxy)-2-adamantyl]oxy]phthalic acid
SMILESO=C(O)c1ccc(OC2(Oc3ccc(C(=O)O)c(C(=O)O)c3)C3CC4CC(C3)CC2C4)cc1C(=O)O
InChIInChI=1S/C26H24O10/c27-22(28)18-3-1-16(10-20(18)24(31)32)35-26(14-6-12-5-13(8-14)9-15(26)7-12)36-17-2-4-19(23(29)30)21(11-17)25(33)34/h1-4,10-15H,5-9H2,(H,27,28)(H,29,30)(H,31,32)(H,33,34)
InChIKeyUUEBAHUSUQZNDE-UHFFFAOYSA-N
XLogP4.09
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.47
LogP ≤ 54.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3,4-dicarboxyphenoxy)-2-adamantyl]oxy]phthalic acid?
The IUPAC name of 4-[[2-(3,4-dicarboxyphenoxy)-2-adamantyl]oxy]phthalic acid (CID 67507253) is 4-[[2-(3,4-dicarboxyphenoxy)-2-adamantyl]oxy]phthalic acid.
What is the SMILES notation for 4-[[2-(3,4-dicarboxyphenoxy)-2-adamantyl]oxy]phthalic acid?
The canonical SMILES for 4-[[2-(3,4-dicarboxyphenoxy)-2-adamantyl]oxy]phthalic acid is O=C(O)c1ccc(OC2(Oc3ccc(C(=O)O)c(C(=O)O)c3)C3CC4CC(C3)CC2C4)cc1C(=O)O.
What is the InChIKey of 4-[[2-(3,4-dicarboxyphenoxy)-2-adamantyl]oxy]phthalic acid?
The InChIKey is UUEBAHUSUQZNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24O10/c27-22(28)18-3-1-16(10-20(18)24(31)32)35-26(14-6-12-5-13(8-14)9-15(26)7-12)36-17-2-4-19(23(29)30)21(11-17)25(33)34/h1-4,10-15H,5-9H2,(H,27,28)(H,29,30)(H,31,32)(H,33,34).
What are the key properties of 4-[[2-(3,4-dicarboxyphenoxy)-2-adamantyl]oxy]phthalic acid?
4-[[2-(3,4-dicarboxyphenoxy)-2-adamantyl]oxy]phthalic acid has a molecular weight of 496.47 g/mol, XLogP of 4.09, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3,4-dicarboxyphenoxy)-2-adamantyl]oxy]phthalic acid is sourced from PubChem (CID 67507253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).