5-[[2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzene-1,3-dicarboxylic acid

C25H18N2O7 — CID 1036032

IUPAC5-[[2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzene-1,3-dicarboxylic acid
SMILESCc1ccc(N2C(=O)c3ccc(C(=O)Nc4cc(C(=O)O)cc(C(=O)O)c4)cc3C2=O)c(C)c1
InChIInChI=1S/C25H18N2O7/c1-12-3-6-20(13(2)7-12)27-22(29)18-5-4-14(11-19(18)23(27)30)21(28)26-17-9-15(24(31)32)8-16(10-17)25(33)34/h3-11H,1-2H3,(H,26,28)(H,31,32)(H,33,34)
InChIKeyLTKOLZXFYRTSJL-UHFFFAOYSA-N
MW458.43 g/mol
LogP3.75
Rot. Bonds5

About 5-[[2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzene-1,3-dicarboxylic acid

5-[[2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzene-1,3-dicarboxylic acid (PubChem CID 1036032) has the molecular formula C25H18N2O7 and a molecular weight of 458.43 g/mol. Its IUPAC name is 5-[[2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[[2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzene-1,3-dicarboxylic acid
PubChem CID1036032
Molecular FormulaC25H18N2O7
Molecular Weight458.43 g/mol
Exact Mass458.11
IUPAC Name5-[[2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzene-1,3-dicarboxylic acid
SMILESCc1ccc(N2C(=O)c3ccc(C(=O)Nc4cc(C(=O)O)cc(C(=O)O)c4)cc3C2=O)c(C)c1
InChIInChI=1S/C25H18N2O7/c1-12-3-6-20(13(2)7-12)27-22(29)18-5-4-14(11-19(18)23(27)30)21(28)26-17-9-15(24(31)32)8-16(10-17)25(33)34/h3-11H,1-2H3,(H,26,28)(H,31,32)(H,33,34)
InChIKeyLTKOLZXFYRTSJL-UHFFFAOYSA-N
XLogP3.75
TPSA141.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.43
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

5-[[1,3-dioxo-2-(2-phenylphenyl)isoindole-5-carbonyl]amino]benzene-1,3-dicarboxylic acid
CID 3945332
2-[5-[(4-methylphenyl)carbamoyl]-2-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 127040271
2-(2,4-dimethylphenyl)-N-(1,3-dioxoisoindol-2-yl)-1,3-dioxoisoindole-5-carboxamide
CID 5241135
2-(2,4-dimethylphenyl)-N-[4-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]-1,3-dioxoisoindole-5-carboxamide
CID 108764944
2-(2,4-dimethylphenyl)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 108760658
2-[4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-methylphenyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 102007666
N,2-bis(4-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 1079613
2-(2-hydroxy-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 30106047
2-(2,5-dimethylphenyl)-N-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 40589292
2-(2,4-dimethylphenyl)-N-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide
CID 4596269
N-(3-cyano-4,5-dimethylfuran-2-yl)-2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 108762777
4-chloro-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]benzamide
CID 19165779

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[[2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzene-1,3-dicarboxylic acid (CID 1036032) is 5-[[2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[[2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[[2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzene-1,3-dicarboxylic acid is Cc1ccc(N2C(=O)c3ccc(C(=O)Nc4cc(C(=O)O)cc(C(=O)O)c4)cc3C2=O)c(C)c1.
What is the InChIKey of 5-[[2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzene-1,3-dicarboxylic acid?
The InChIKey is LTKOLZXFYRTSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O7/c1-12-3-6-20(13(2)7-12)27-22(29)18-5-4-14(11-19(18)23(27)30)21(28)26-17-9-15(24(31)32)8-16(10-17)25(33)34/h3-11H,1-2H3,(H,26,28)(H,31,32)(H,33,34).
What are the key properties of 5-[[2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzene-1,3-dicarboxylic acid?
5-[[2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzene-1,3-dicarboxylic acid has a molecular weight of 458.43 g/mol, XLogP of 3.75, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 1036032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).