4-[3-(2,4-dicarboxyphenyl)-2,4-dihydroxyphenyl]benzene-1,3-dicarboxylic acid

C22H14O10 — CID 154412145

IUPAC4-[3-(2,4-dicarboxyphenyl)-2,4-dihydroxyphenyl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1ccc(-c2ccc(O)c(-c3ccc(C(=O)O)cc3C(=O)O)c2O)c(C(=O)O)c1
InChIInChI=1S/C22H14O10/c23-16-6-5-13(11-3-1-9(19(25)26)7-14(11)21(29)30)18(24)17(16)12-4-2-10(20(27)28)8-15(12)22(31)32/h1-8,23-24H,(H,25,26)(H,27,28)(H,29,30)(H,31,32)
InChIKeyNHRDJRKHEGAIGO-UHFFFAOYSA-N
MW438.34 g/mol
LogP3.22
Rot. Bonds6

About 4-[3-(2,4-dicarboxyphenyl)-2,4-dihydroxyphenyl]benzene-1,3-dicarboxylic acid

4-[3-(2,4-dicarboxyphenyl)-2,4-dihydroxyphenyl]benzene-1,3-dicarboxylic acid (PubChem CID 154412145) has the molecular formula C22H14O10 and a molecular weight of 438.34 g/mol. Its IUPAC name is 4-[3-(2,4-dicarboxyphenyl)-2,4-dihydroxyphenyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-[3-(2,4-dicarboxyphenyl)-2,4-dihydroxyphenyl]benzene-1,3-dicarboxylic acid
PubChem CID154412145
Molecular FormulaC22H14O10
Molecular Weight438.34 g/mol
Exact Mass438.06
IUPAC Name4-[3-(2,4-dicarboxyphenyl)-2,4-dihydroxyphenyl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1ccc(-c2ccc(O)c(-c3ccc(C(=O)O)cc3C(=O)O)c2O)c(C(=O)O)c1
InChIInChI=1S/C22H14O10/c23-16-6-5-13(11-3-1-9(19(25)26)7-14(11)21(29)30)18(24)17(16)12-4-2-10(20(27)28)8-15(12)22(31)32/h1-8,23-24H,(H,25,26)(H,27,28)(H,29,30)(H,31,32)
InChIKeyNHRDJRKHEGAIGO-UHFFFAOYSA-N
XLogP3.22
TPSA189.66 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.34
LogP ≤ 53.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

4-hydroxybenzene-1,3-dicarboxylic acid
CID 161113247
3-carbonochloridoyl-4-hydroxybenzoic acid
CID 21396972
benzene;3,4-dihydroxybenzoic acid
CID 175073097
bis(3,4-dihydroxybenzoic acid);zirconium
CID 23558402
benzene-1,2,4-tricarboxylic acid;dihydrate
CID 70292833
4-thiophen-3-ylbenzene-1,3-dicarboxylic acid
CID 59395096
3-(4-carboxyphenyl)-2,6-dihydroxybenzoic acid
CID 175459073
4-[1-[2-(2,4-dicarboxyphenyl)naphthalene-1-carbonyl]naphthalen-2-yl]benzene-1,3-dicarboxylic acid
CID 139980510
3-amino-4-hydroxybenzoic acid
CID 161134080
5-fluoro-2-(4-fluoro-2-hydroxyphenyl)benzoic acid
CID 53225681
4-hydroxybenzoic acid;2-hydroxyterephthalic acid
CID 174971569
4-(4-fluoro-2-hydroxyphenyl)-3-hydroxybenzoic acid
CID 53225677

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,4-dicarboxyphenyl)-2,4-dihydroxyphenyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-[3-(2,4-dicarboxyphenyl)-2,4-dihydroxyphenyl]benzene-1,3-dicarboxylic acid (CID 154412145) is 4-[3-(2,4-dicarboxyphenyl)-2,4-dihydroxyphenyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-[3-(2,4-dicarboxyphenyl)-2,4-dihydroxyphenyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-[3-(2,4-dicarboxyphenyl)-2,4-dihydroxyphenyl]benzene-1,3-dicarboxylic acid is O=C(O)c1ccc(-c2ccc(O)c(-c3ccc(C(=O)O)cc3C(=O)O)c2O)c(C(=O)O)c1.
What is the InChIKey of 4-[3-(2,4-dicarboxyphenyl)-2,4-dihydroxyphenyl]benzene-1,3-dicarboxylic acid?
The InChIKey is NHRDJRKHEGAIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14O10/c23-16-6-5-13(11-3-1-9(19(25)26)7-14(11)21(29)30)18(24)17(16)12-4-2-10(20(27)28)8-15(12)22(31)32/h1-8,23-24H,(H,25,26)(H,27,28)(H,29,30)(H,31,32).
What are the key properties of 4-[3-(2,4-dicarboxyphenyl)-2,4-dihydroxyphenyl]benzene-1,3-dicarboxylic acid?
4-[3-(2,4-dicarboxyphenyl)-2,4-dihydroxyphenyl]benzene-1,3-dicarboxylic acid has a molecular weight of 438.34 g/mol, XLogP of 3.22, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,4-dicarboxyphenyl)-2,4-dihydroxyphenyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 154412145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).