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

C21H20N2O6 — CID 1343025

IUPAC5-hydroxy-2-[[2-(3-methylbutyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
SMILESCC(C)CCN1C(=O)c2ccc(C(=O)Nc3ccc(O)cc3C(=O)O)cc2C1=O
InChIInChI=1S/C21H20N2O6/c1-11(2)7-8-23-19(26)14-5-3-12(9-15(14)20(23)27)18(25)22-17-6-4-13(24)10-16(17)21(28)29/h3-6,9-11,24H,7-8H2,1-2H3,(H,22,25)(H,28,29)
InChIKeyKGNAMEZQMIFWIM-UHFFFAOYSA-N
MW396.40 g/mol
LogP2.98
Rot. Bonds6

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

5-hydroxy-2-[[2-(3-methylbutyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid (PubChem CID 1343025) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is 5-hydroxy-2-[[2-(3-methylbutyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name5-hydroxy-2-[[2-(3-methylbutyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
PubChem CID1343025
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC Name5-hydroxy-2-[[2-(3-methylbutyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
SMILESCC(C)CCN1C(=O)c2ccc(C(=O)Nc3ccc(O)cc3C(=O)O)cc2C1=O
InChIInChI=1S/C21H20N2O6/c1-11(2)7-8-23-19(26)14-5-3-12(9-15(14)20(23)27)18(25)22-17-6-4-13(24)10-16(17)21(28)29/h3-6,9-11,24H,7-8H2,1-2H3,(H,22,25)(H,28,29)
InChIKeyKGNAMEZQMIFWIM-UHFFFAOYSA-N
XLogP2.98
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_acid_B(3)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_acid_F(2)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[[2-(3-methylbutyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid?
The IUPAC name of 5-hydroxy-2-[[2-(3-methylbutyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid (CID 1343025) is 5-hydroxy-2-[[2-(3-methylbutyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid.
What is the SMILES notation for 5-hydroxy-2-[[2-(3-methylbutyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid?
The canonical SMILES for 5-hydroxy-2-[[2-(3-methylbutyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid is CC(C)CCN1C(=O)c2ccc(C(=O)Nc3ccc(O)cc3C(=O)O)cc2C1=O.
What is the InChIKey of 5-hydroxy-2-[[2-(3-methylbutyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid?
The InChIKey is KGNAMEZQMIFWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6/c1-11(2)7-8-23-19(26)14-5-3-12(9-15(14)20(23)27)18(25)22-17-6-4-13(24)10-16(17)21(28)29/h3-6,9-11,24H,7-8H2,1-2H3,(H,22,25)(H,28,29).
What are the key properties of 5-hydroxy-2-[[2-(3-methylbutyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid?
5-hydroxy-2-[[2-(3-methylbutyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid has a molecular weight of 396.40 g/mol, XLogP of 2.98, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[[2-(3-methylbutyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid is sourced from PubChem (CID 1343025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).