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

C19H16N2O6 — CID 2216673

IUPAC3-[[2-(2-methoxyethyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
SMILESCOCCN1C(=O)c2ccc(C(=O)Nc3cccc(C(=O)O)c3)cc2C1=O
InChIInChI=1S/C19H16N2O6/c1-27-8-7-21-17(23)14-6-5-11(10-15(14)18(21)24)16(22)20-13-4-2-3-12(9-13)19(25)26/h2-6,9-10H,7-8H2,1H3,(H,20,22)(H,25,26)
InChIKeyLLKSJRZNAZATOA-UHFFFAOYSA-N
MW368.35 g/mol
LogP1.88
Rot. Bonds6

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

3-[[2-(2-methoxyethyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid (PubChem CID 2216673) has the molecular formula C19H16N2O6 and a molecular weight of 368.35 g/mol. Its IUPAC name is 3-[[2-(2-methoxyethyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-(2-methoxyethyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
PubChem CID2216673
Molecular FormulaC19H16N2O6
Molecular Weight368.35 g/mol
Exact Mass368.10
IUPAC Name3-[[2-(2-methoxyethyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
SMILESCOCCN1C(=O)c2ccc(C(=O)Nc3cccc(C(=O)O)c3)cc2C1=O
InChIInChI=1S/C19H16N2O6/c1-27-8-7-21-17(23)14-6-5-11(10-15(14)18(21)24)16(22)20-13-4-2-3-12(9-13)19(25)26/h2-6,9-10H,7-8H2,1H3,(H,20,22)(H,25,26)
InChIKeyLLKSJRZNAZATOA-UHFFFAOYSA-N
XLogP1.88
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methoxypropyl)-N-[3-[(2-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 4594385
3-[[2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 5009646
2-butyl-1,3-dioxo-N-phenylisoindole-5-carboxamide
CID 2598570
N-(2,6-dimethylphenyl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 3744208
ethyl 3-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoate
CID 2233373
2-(3-methoxypropyl)-1,3-dioxo-N-[4-(pyridine-3-carbonylamino)phenyl]isoindole-5-carboxamide
CID 108925012
methyl 2-[3-[(1,3-dioxo-2-propylisoindole-5-carbonyl)amino]phenoxy]acetate
CID 9322235
3-[[2-(3-benzoylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 3285684
2-butyl-1,3-dioxo-N-[3-(thiophene-2-carbonylamino)phenyl]isoindole-5-carboxamide
CID 31520702
2-tert-butyl-N-[3-(tert-butylcarbamoyl)phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 2265071
3-[(4-methoxycarbonylbenzoyl)amino]benzoic acid
CID 45425987
2-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-iodophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 17171639

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-methoxyethyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid?
The IUPAC name of 3-[[2-(2-methoxyethyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid (CID 2216673) is 3-[[2-(2-methoxyethyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-(2-methoxyethyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-(2-methoxyethyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid is COCCN1C(=O)c2ccc(C(=O)Nc3cccc(C(=O)O)c3)cc2C1=O.
What is the InChIKey of 3-[[2-(2-methoxyethyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid?
The InChIKey is LLKSJRZNAZATOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O6/c1-27-8-7-21-17(23)14-6-5-11(10-15(14)18(21)24)16(22)20-13-4-2-3-12(9-13)19(25)26/h2-6,9-10H,7-8H2,1H3,(H,20,22)(H,25,26).
What are the key properties of 3-[[2-(2-methoxyethyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid?
3-[[2-(2-methoxyethyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid has a molecular weight of 368.35 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-methoxyethyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid is sourced from PubChem (CID 2216673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).