5-bromo-2-[[1,3-dioxo-2-(1-phenylethyl)isoindole-5-carbonyl]amino]benzoic acid

C24H17BrN2O5 — CID 2965792

IUPAC5-bromo-2-[[1,3-dioxo-2-(1-phenylethyl)isoindole-5-carbonyl]amino]benzoic acid
SMILESCC(c1ccccc1)N1C(=O)c2ccc(C(=O)Nc3ccc(Br)cc3C(=O)O)cc2C1=O
InChIInChI=1S/C24H17BrN2O5/c1-13(14-5-3-2-4-6-14)27-22(29)17-9-7-15(11-18(17)23(27)30)21(28)26-20-10-8-16(25)12-19(20)24(31)32/h2-13H,1H3,(H,26,28)(H,31,32)
InChIKeyWBQXQPVNRFHHAS-UHFFFAOYSA-N
MW493.31 g/mol
LogP4.76
Rot. Bonds5

About 5-bromo-2-[[1,3-dioxo-2-(1-phenylethyl)isoindole-5-carbonyl]amino]benzoic acid

5-bromo-2-[[1,3-dioxo-2-(1-phenylethyl)isoindole-5-carbonyl]amino]benzoic acid (PubChem CID 2965792) has the molecular formula C24H17BrN2O5 and a molecular weight of 493.31 g/mol. Its IUPAC name is 5-bromo-2-[[1,3-dioxo-2-(1-phenylethyl)isoindole-5-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[[1,3-dioxo-2-(1-phenylethyl)isoindole-5-carbonyl]amino]benzoic acid
PubChem CID2965792
Molecular FormulaC24H17BrN2O5
Molecular Weight493.31 g/mol
Exact Mass492.03
IUPAC Name5-bromo-2-[[1,3-dioxo-2-(1-phenylethyl)isoindole-5-carbonyl]amino]benzoic acid
SMILESCC(c1ccccc1)N1C(=O)c2ccc(C(=O)Nc3ccc(Br)cc3C(=O)O)cc2C1=O
InChIInChI=1S/C24H17BrN2O5/c1-13(14-5-3-2-4-6-14)27-22(29)17-9-7-15(11-18(17)23(27)30)21(28)26-20-10-8-16(25)12-19(20)24(31)32/h2-13H,1H3,(H,26,28)(H,31,32)
InChIKeyWBQXQPVNRFHHAS-UHFFFAOYSA-N
XLogP4.76
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.31
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[1,3-dioxo-2-(1-phenylethyl)isoindole-5-carbonyl]amino]benzoic acid?
The IUPAC name of 5-bromo-2-[[1,3-dioxo-2-(1-phenylethyl)isoindole-5-carbonyl]amino]benzoic acid (CID 2965792) is 5-bromo-2-[[1,3-dioxo-2-(1-phenylethyl)isoindole-5-carbonyl]amino]benzoic acid.
What is the SMILES notation for 5-bromo-2-[[1,3-dioxo-2-(1-phenylethyl)isoindole-5-carbonyl]amino]benzoic acid?
The canonical SMILES for 5-bromo-2-[[1,3-dioxo-2-(1-phenylethyl)isoindole-5-carbonyl]amino]benzoic acid is CC(c1ccccc1)N1C(=O)c2ccc(C(=O)Nc3ccc(Br)cc3C(=O)O)cc2C1=O.
What is the InChIKey of 5-bromo-2-[[1,3-dioxo-2-(1-phenylethyl)isoindole-5-carbonyl]amino]benzoic acid?
The InChIKey is WBQXQPVNRFHHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrN2O5/c1-13(14-5-3-2-4-6-14)27-22(29)17-9-7-15(11-18(17)23(27)30)21(28)26-20-10-8-16(25)12-19(20)24(31)32/h2-13H,1H3,(H,26,28)(H,31,32).
What are the key properties of 5-bromo-2-[[1,3-dioxo-2-(1-phenylethyl)isoindole-5-carbonyl]amino]benzoic acid?
5-bromo-2-[[1,3-dioxo-2-(1-phenylethyl)isoindole-5-carbonyl]amino]benzoic acid has a molecular weight of 493.31 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[1,3-dioxo-2-(1-phenylethyl)isoindole-5-carbonyl]amino]benzoic acid is sourced from PubChem (CID 2965792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).