benzene-1,2,4-tricarboxylic acid;3-(2,3-dicarboxybenzoyl)phthalic acid

C26H16O15 — CID 166709208

IUPACbenzene-1,2,4-tricarboxylic acid;3-(2,3-dicarboxybenzoyl)phthalic acid
SMILESO=C(O)c1ccc(C(=O)O)c(C(=O)O)c1.O=C(O)c1cccc(C(=O)c2cccc(C(=O)O)c2C(=O)O)c1C(=O)O
InChIInChI=1S/C17H10O9.C9H6O6/c18-13(7-3-1-5-9(14(19)20)11(7)16(23)24)8-4-2-6-10(15(21)22)12(8)17(25)26;10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-6H,(H,19,20)(H,21,22)(H,23,24)(H,25,26);1-3H,(H,10,11)(H,12,13)(H,14,15)
InChIKeyFLEYCMPXVCGIQI-UHFFFAOYSA-N
MW568.40 g/mol
LogP2.49
Rot. Bonds9

About benzene-1,2,4-tricarboxylic acid;3-(2,3-dicarboxybenzoyl)phthalic acid

benzene-1,2,4-tricarboxylic acid;3-(2,3-dicarboxybenzoyl)phthalic acid (PubChem CID 166709208) has the molecular formula C26H16O15 and a molecular weight of 568.40 g/mol. Its IUPAC name is benzene-1,2,4-tricarboxylic acid;3-(2,3-dicarboxybenzoyl)phthalic acid.

Molecular Properties

Compound Namebenzene-1,2,4-tricarboxylic acid;3-(2,3-dicarboxybenzoyl)phthalic acid
PubChem CID166709208
Molecular FormulaC26H16O15
Molecular Weight568.40 g/mol
Exact Mass568.05
IUPAC Namebenzene-1,2,4-tricarboxylic acid;3-(2,3-dicarboxybenzoyl)phthalic acid
SMILESO=C(O)c1ccc(C(=O)O)c(C(=O)O)c1.O=C(O)c1cccc(C(=O)c2cccc(C(=O)O)c2C(=O)O)c1C(=O)O
InChIInChI=1S/C17H10O9.C9H6O6/c18-13(7-3-1-5-9(14(19)20)11(7)16(23)24)8-4-2-6-10(15(21)22)12(8)17(25)26;10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-6H,(H,19,20)(H,21,22)(H,23,24)(H,25,26);1-3H,(H,10,11)(H,12,13)(H,14,15)
InChIKeyFLEYCMPXVCGIQI-UHFFFAOYSA-N
XLogP2.49
TPSA278.17 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.40
LogP ≤ 52.49
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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Related Compounds

4-(2-carboxybenzoyl)benzene-1,3-dicarboxylic acid
CID 143439046
benzene-1,2,4-tricarboxylic acid;dihydrate
CID 70292833
4-[3-carboxy-2-[2-carboxy-6-(3,4-dicarboxybenzoyl)benzoyl]oxycarbonylbenzoyl]phthalic acid
CID 87617624
benzene-1,2,3,4-tetracarboxylic acid;benzene-1,2,3,5-tetracarboxylic acid
CID 162258844
2-(2-aminobenzoyl)terephthalic acid
CID 139660056
benzene-1,2,4-tricarboxylic acid;bis(ethane-1,2-diol)
CID 19102454
3-[3-carboxy-2-[2-carboxy-6-(2,3-dicarboxybenzoyl)benzoyl]oxycarbonylbenzoyl]phthalic acid
CID 21115380
barium(2+);benzene-1,2,3-tricarboxylic acid;hydride
CID 174613618
potassium;benzene-1,2,3-tricarboxylic acid;hydride
CID 174768168
4-(2-acetylbenzoyl)phthalic acid
CID 71123619
4-(4-chlorobenzoyl)benzene-1,3-dicarboxylic acid
CID 587323
(2,3-dicarboxyphenyl)-hydroxy-oxophosphanium;(2,4-dicarboxyphenyl)-hydroxy-oxophosphanium
CID 157058789

Frequently Asked Questions

What is the IUPAC name of benzene-1,2,4-tricarboxylic acid;3-(2,3-dicarboxybenzoyl)phthalic acid?
The IUPAC name of benzene-1,2,4-tricarboxylic acid;3-(2,3-dicarboxybenzoyl)phthalic acid (CID 166709208) is benzene-1,2,4-tricarboxylic acid;3-(2,3-dicarboxybenzoyl)phthalic acid.
What is the SMILES notation for benzene-1,2,4-tricarboxylic acid;3-(2,3-dicarboxybenzoyl)phthalic acid?
The canonical SMILES for benzene-1,2,4-tricarboxylic acid;3-(2,3-dicarboxybenzoyl)phthalic acid is O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1.O=C(O)c1cccc(C(=O)c2cccc(C(=O)O)c2C(=O)O)c1C(=O)O.
What is the InChIKey of benzene-1,2,4-tricarboxylic acid;3-(2,3-dicarboxybenzoyl)phthalic acid?
The InChIKey is FLEYCMPXVCGIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10O9.C9H6O6/c18-13(7-3-1-5-9(14(19)20)11(7)16(23)24)8-4-2-6-10(15(21)22)12(8)17(25)26;10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-6H,(H,19,20)(H,21,22)(H,23,24)(H,25,26);1-3H,(H,10,11)(H,12,13)(H,14,15).
What are the key properties of benzene-1,2,4-tricarboxylic acid;3-(2,3-dicarboxybenzoyl)phthalic acid?
benzene-1,2,4-tricarboxylic acid;3-(2,3-dicarboxybenzoyl)phthalic acid has a molecular weight of 568.40 g/mol, XLogP of 2.49, 9 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2,4-tricarboxylic acid;3-(2,3-dicarboxybenzoyl)phthalic acid is sourced from PubChem (CID 166709208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).