3-[dicarboxy-(2,3-dicarboxyphenyl)methyl]phthalic acid

C19H12O12 — CID 150297049

IUPAC3-[dicarboxy-(2,3-dicarboxyphenyl)methyl]phthalic acid
SMILESO=C(O)c1cccc(C(C(=O)O)(C(=O)O)c2cccc(C(=O)O)c2C(=O)O)c1C(=O)O
InChIInChI=1S/C19H12O12/c20-13(21)7-3-1-5-9(11(7)15(24)25)19(17(28)29,18(30)31)10-6-2-4-8(14(22)23)12(10)16(26)27/h1-6H,(H,20,21)(H,22,23)(H,24,25)(H,26,27)(H,28,29)(H,30,31)
InChIKeyGIUOFXNELDXLDW-UHFFFAOYSA-N
MW432.29 g/mol
LogP0.93
Rot. Bonds8

About 3-[dicarboxy-(2,3-dicarboxyphenyl)methyl]phthalic acid

3-[dicarboxy-(2,3-dicarboxyphenyl)methyl]phthalic acid (PubChem CID 150297049) has the molecular formula C19H12O12 and a molecular weight of 432.29 g/mol. Its IUPAC name is 3-[dicarboxy-(2,3-dicarboxyphenyl)methyl]phthalic acid.

Molecular Properties

Compound Name3-[dicarboxy-(2,3-dicarboxyphenyl)methyl]phthalic acid
PubChem CID150297049
Molecular FormulaC19H12O12
Molecular Weight432.29 g/mol
Exact Mass432.03
IUPAC Name3-[dicarboxy-(2,3-dicarboxyphenyl)methyl]phthalic acid
SMILESO=C(O)c1cccc(C(C(=O)O)(C(=O)O)c2cccc(C(=O)O)c2C(=O)O)c1C(=O)O
InChIInChI=1S/C19H12O12/c20-13(21)7-3-1-5-9(11(7)15(24)25)19(17(28)29,18(30)31)10-6-2-4-8(14(22)23)12(10)16(26)27/h1-6H,(H,20,21)(H,22,23)(H,24,25)(H,26,27)(H,28,29)(H,30,31)
InChIKeyGIUOFXNELDXLDW-UHFFFAOYSA-N
XLogP0.93
TPSA223.80 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.29
LogP ≤ 50.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[diamino(phenyl)methyl]phthalic acid
CID 140943111
barium(2+);benzene-1,2,3-tricarboxylic acid;hydride
CID 174613618
potassium;benzene-1,2,3-tricarboxylic acid;hydride
CID 174768168
sodium 2,3-dicarboxybenzoate
CID 166682302
3-tert-butylphthalic acid;N,N-dimethylformamide
CID 160806964
2-hydroxy-3-(2-hydroxypropan-2-yl)benzoic acid
CID 56991164
3-(2,3-dicarboxyphenyl)silylphthalic acid
CID 152543848
2-hydroxy-3-tritylbenzoic acid
CID 19779155
2-hydroxybenzene-1,3-dicarboxylic acid;methane
CID 174853771
2-(2,3-dicarboxyphenoxy)-2-oxoethane-1,1,1-tricarboxylic acid
CID 174868761
3-chlorophthalic acid;phthalic acid
CID 174649164
3-(2-oxo-2-phenylacetyl)phthalic acid
CID 23508695

Frequently Asked Questions

What is the IUPAC name of 3-[dicarboxy-(2,3-dicarboxyphenyl)methyl]phthalic acid?
The IUPAC name of 3-[dicarboxy-(2,3-dicarboxyphenyl)methyl]phthalic acid (CID 150297049) is 3-[dicarboxy-(2,3-dicarboxyphenyl)methyl]phthalic acid.
What is the SMILES notation for 3-[dicarboxy-(2,3-dicarboxyphenyl)methyl]phthalic acid?
The canonical SMILES for 3-[dicarboxy-(2,3-dicarboxyphenyl)methyl]phthalic acid is O=C(O)c1cccc(C(C(=O)O)(C(=O)O)c2cccc(C(=O)O)c2C(=O)O)c1C(=O)O.
What is the InChIKey of 3-[dicarboxy-(2,3-dicarboxyphenyl)methyl]phthalic acid?
The InChIKey is GIUOFXNELDXLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12O12/c20-13(21)7-3-1-5-9(11(7)15(24)25)19(17(28)29,18(30)31)10-6-2-4-8(14(22)23)12(10)16(26)27/h1-6H,(H,20,21)(H,22,23)(H,24,25)(H,26,27)(H,28,29)(H,30,31).
What are the key properties of 3-[dicarboxy-(2,3-dicarboxyphenyl)methyl]phthalic acid?
3-[dicarboxy-(2,3-dicarboxyphenyl)methyl]phthalic acid has a molecular weight of 432.29 g/mol, XLogP of 0.93, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dicarboxy-(2,3-dicarboxyphenyl)methyl]phthalic acid is sourced from PubChem (CID 150297049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).