2-[[2-(4-carboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid

C23H14N2O7 — CID 127042329

IUPAC2-[[2-(4-carboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)c3ccc(C(=O)Nc4ccccc4C(=O)O)cc3C2=O)cc1
InChIInChI=1S/C23H14N2O7/c26-19(24-18-4-2-1-3-16(18)23(31)32)13-7-10-15-17(11-13)21(28)25(20(15)27)14-8-5-12(6-9-14)22(29)30/h1-11H,(H,24,26)(H,29,30)(H,31,32)
InChIKeyHZBPRFOEZIPHPY-UHFFFAOYSA-N
MW430.37 g/mol
LogP3.14
Rot. Bonds5

About 2-[[2-(4-carboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid

2-[[2-(4-carboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid (PubChem CID 127042329) has the molecular formula C23H14N2O7 and a molecular weight of 430.37 g/mol. Its IUPAC name is 2-[[2-(4-carboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-(4-carboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
PubChem CID127042329
Molecular FormulaC23H14N2O7
Molecular Weight430.37 g/mol
Exact Mass430.08
IUPAC Name2-[[2-(4-carboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)c3ccc(C(=O)Nc4ccccc4C(=O)O)cc3C2=O)cc1
InChIInChI=1S/C23H14N2O7/c26-19(24-18-4-2-1-3-16(18)23(31)32)13-7-10-15-17(11-13)21(28)25(20(15)27)14-8-5-12(6-9-14)22(29)30/h1-11H,(H,24,26)(H,29,30)(H,31,32)
InChIKeyHZBPRFOEZIPHPY-UHFFFAOYSA-N
XLogP3.14
TPSA141.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.37
LogP ≤ 53.14
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

4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)benzoic acid
CID 246499
1,3-Dioxo-2-{4-[(2-oxo-2-phenylethoxy)carbonyl]phenyl}isoindoline-5-carboxylic acid
CID 570285
NS3763
CID 4359312
2-[(Biphenyl-4-ylcarbonyl)amino]benzoic acid
CID 914489
4-({2-[(4-Tert-butylbenzoyl)amino]benzoyl}amino)benzoic acid
CID 1255603
2-[3-[4-(2-Methylphenyl)phenyl]propanoylamino]benzoic acid
CID 11523335
2-[3-[4-(3-Methylphenyl)phenyl]propanoylamino]benzoic acid
CID 11710202
4-[[5-[3-(Hydroxymethyl)phenyl]-2-methylbenzoyl]amino]-3,5-dimethylbenzoic acid
CID 78319379
5-[(2-Tert-butyl-1,3-dioxoisoindole-5-carbonyl)amino]benzene-1,3-dicarboxylic acid
CID 1043257
2-(naphthalen-1-yl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 690727
2-(2,6-Dimethylphenyl)-1,3-dioxoisoindoline-5-carboxylic acid
CID 477697
2,3-dioxo-2,3-dihydro-1H-indole-5-carboxylic acid
CID 3265762

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-carboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid?
The IUPAC name of 2-[[2-(4-carboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid (CID 127042329) is 2-[[2-(4-carboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-(4-carboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-(4-carboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid is O=C(O)c1ccc(N2C(=O)c3ccc(C(=O)Nc4ccccc4C(=O)O)cc3C2=O)cc1.
What is the InChIKey of 2-[[2-(4-carboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid?
The InChIKey is HZBPRFOEZIPHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14N2O7/c26-19(24-18-4-2-1-3-16(18)23(31)32)13-7-10-15-17(11-13)21(28)25(20(15)27)14-8-5-12(6-9-14)22(29)30/h1-11H,(H,24,26)(H,29,30)(H,31,32).
What are the key properties of 2-[[2-(4-carboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid?
2-[[2-(4-carboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid has a molecular weight of 430.37 g/mol, XLogP of 3.14, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-carboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid is sourced from PubChem (CID 127042329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).