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

C21H19ClN2O5 — CID 1262864

IUPAC4-chloro-2-[[2-(3-methylbutyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
SMILESCC(C)CCN1C(=O)c2ccc(C(=O)Nc3cc(Cl)ccc3C(=O)O)cc2C1=O
InChIInChI=1S/C21H19ClN2O5/c1-11(2)7-8-24-19(26)14-5-3-12(9-16(14)20(24)27)18(25)23-17-10-13(22)4-6-15(17)21(28)29/h3-6,9-11H,7-8H2,1-2H3,(H,23,25)(H,28,29)
InChIKeyPIQXBTGYVMSYLP-UHFFFAOYSA-N
MW414.85 g/mol
LogP3.93
Rot. Bonds6

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

4-chloro-2-[[2-(3-methylbutyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid (PubChem CID 1262864) has the molecular formula C21H19ClN2O5 and a molecular weight of 414.85 g/mol. Its IUPAC name is 4-chloro-2-[[2-(3-methylbutyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[[2-(3-methylbutyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
PubChem CID1262864
Molecular FormulaC21H19ClN2O5
Molecular Weight414.85 g/mol
Exact Mass414.10
IUPAC Name4-chloro-2-[[2-(3-methylbutyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
SMILESCC(C)CCN1C(=O)c2ccc(C(=O)Nc3cc(Cl)ccc3C(=O)O)cc2C1=O
InChIInChI=1S/C21H19ClN2O5/c1-11(2)7-8-24-19(26)14-5-3-12(9-16(14)20(24)27)18(25)23-17-10-13(22)4-6-15(17)21(28)29/h3-6,9-11H,7-8H2,1-2H3,(H,23,25)(H,28,29)
InChIKeyPIQXBTGYVMSYLP-UHFFFAOYSA-N
XLogP3.93
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.85
LogP ≤ 53.93
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-(3-methylbutyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid?
The IUPAC name of 4-chloro-2-[[2-(3-methylbutyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid (CID 1262864) is 4-chloro-2-[[2-(3-methylbutyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-chloro-2-[[2-(3-methylbutyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-chloro-2-[[2-(3-methylbutyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid is CC(C)CCN1C(=O)c2ccc(C(=O)Nc3cc(Cl)ccc3C(=O)O)cc2C1=O.
What is the InChIKey of 4-chloro-2-[[2-(3-methylbutyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid?
The InChIKey is PIQXBTGYVMSYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O5/c1-11(2)7-8-24-19(26)14-5-3-12(9-16(14)20(24)27)18(25)23-17-10-13(22)4-6-15(17)21(28)29/h3-6,9-11H,7-8H2,1-2H3,(H,23,25)(H,28,29).
What are the key properties of 4-chloro-2-[[2-(3-methylbutyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid?
4-chloro-2-[[2-(3-methylbutyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid has a molecular weight of 414.85 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[2-(3-methylbutyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid is sourced from PubChem (CID 1262864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).