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

C20H17ClN2O5 — CID 1370388

IUPAC4-chloro-2-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
SMILESCC(C)CN1C(=O)c2ccc(C(=O)Nc3cc(Cl)ccc3C(=O)O)cc2C1=O
InChIInChI=1S/C20H17ClN2O5/c1-10(2)9-23-18(25)13-5-3-11(7-15(13)19(23)26)17(24)22-16-8-12(21)4-6-14(16)20(27)28/h3-8,10H,9H2,1-2H3,(H,22,24)(H,27,28)
InChIKeyUTRAUGYXHLKWLL-UHFFFAOYSA-N
MW400.82 g/mol
LogP3.54
Rot. Bonds5

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

4-chloro-2-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid (PubChem CID 1370388) has the molecular formula C20H17ClN2O5 and a molecular weight of 400.82 g/mol. Its IUPAC name is 4-chloro-2-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
PubChem CID1370388
Molecular FormulaC20H17ClN2O5
Molecular Weight400.82 g/mol
Exact Mass400.08
IUPAC Name4-chloro-2-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
SMILESCC(C)CN1C(=O)c2ccc(C(=O)Nc3cc(Cl)ccc3C(=O)O)cc2C1=O
InChIInChI=1S/C20H17ClN2O5/c1-10(2)9-23-18(25)13-5-3-11(7-15(13)19(23)26)17(24)22-16-8-12(21)4-6-14(16)20(27)28/h3-8,10H,9H2,1-2H3,(H,22,24)(H,27,28)
InChIKeyUTRAUGYXHLKWLL-UHFFFAOYSA-N
XLogP3.54
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.82
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid?
The IUPAC name of 4-chloro-2-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid (CID 1370388) is 4-chloro-2-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-chloro-2-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-chloro-2-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid is CC(C)CN1C(=O)c2ccc(C(=O)Nc3cc(Cl)ccc3C(=O)O)cc2C1=O.
What is the InChIKey of 4-chloro-2-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid?
The InChIKey is UTRAUGYXHLKWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O5/c1-10(2)9-23-18(25)13-5-3-11(7-15(13)19(23)26)17(24)22-16-8-12(21)4-6-14(16)20(27)28/h3-8,10H,9H2,1-2H3,(H,22,24)(H,27,28).
What are the key properties of 4-chloro-2-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid?
4-chloro-2-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid has a molecular weight of 400.82 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid is sourced from PubChem (CID 1370388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).