3-[[4-[5-[(3-carboxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]benzoyl]amino]benzoic acid

C30H19N3O8 — CID 3094025

About 3-[[4-[5-[(3-carboxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]benzoyl]amino]benzoic acid

3-[[4-[5-[(3-carboxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]benzoyl]amino]benzoic acid (PubChem CID 3094025) has the molecular formula C30H19N3O8 and a molecular weight of 549.50 g/mol. Its IUPAC name is 3-[[4-[5-[(3-carboxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]benzoyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[4-[5-[(3-carboxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]benzoyl]amino]benzoic acid
• PubChem CID: 3094025
• Molecular Formula: C30H19N3O8
• Molecular Weight: 549.50 g/mol
• Exact Mass: 549.12
• IUPAC Name: 3-[[4-[5-[(3-carboxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]benzoyl]amino]benzoic acid
• SMILES: O=C(O)c1cccc(NC(=O)c2ccc(N3C(=O)c4ccc(C(=O)Nc5cccc(C(=O)O)c5)cc4C3=O)cc2)c1
• InChI: InChI=1S/C30H19N3O8/c34-25(31-20-5-1-3-18(13-20)29(38)39)16-7-10-22(11-8-16)33-27(36)23-12-9-17(15-24(23)28(33)37)26(35)32-21-6-2-4-19(14-21)30(40)41/h1-15H,(H,31,34)(H,32,35)(H,38,39)(H,40,41)
• InChIKey: FORJYIUWZMPOFL-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 170.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.50
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-[(3-carboxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]benzoyl]amino]benzoic acid?

The IUPAC name of 3-[[4-[5-[(3-carboxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]benzoyl]amino]benzoic acid (CID 3094025) is 3-[[4-[5-[(3-carboxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]benzoyl]amino]benzoic acid.

What is the SMILES notation for 3-[[4-[5-[(3-carboxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]benzoyl]amino]benzoic acid?

The canonical SMILES for 3-[[4-[5-[(3-carboxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]benzoyl]amino]benzoic acid is O=C(O)c1cccc(NC(=O)c2ccc(N3C(=O)c4ccc(C(=O)Nc5cccc(C(=O)O)c5)cc4C3=O)cc2)c1.

What is the InChIKey of 3-[[4-[5-[(3-carboxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]benzoyl]amino]benzoic acid?

The InChIKey is FORJYIUWZMPOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19N3O8/c34-25(31-20-5-1-3-18(13-20)29(38)39)16-7-10-22(11-8-16)33-27(36)23-12-9-17(15-24(23)28(33)37)26(35)32-21-6-2-4-19(14-21)30(40)41/h1-15H,(H,31,34)(H,32,35)(H,38,39)(H,40,41).

What are the key properties of 3-[[4-[5-[(3-carboxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]benzoyl]amino]benzoic acid?

3-[[4-[5-[(3-carboxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]benzoyl]amino]benzoic acid has a molecular weight of 549.50 g/mol, XLogP of 4.39, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[5-[(3-carboxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]benzoyl]amino]benzoic acid is sourced from PubChem (CID 3094025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).