2-[3-chloro-4-[(2,6-dichlorobenzoyl)-(2,4,6-trichlorobenzoyl)amino]phenyl]-1,3-dioxoisoindole-5-carboxylic acid

C29H12Cl6N2O6 — CID 167377039

About 2-[3-chloro-4-[(2,6-dichlorobenzoyl)-(2,4,6-trichlorobenzoyl)amino]phenyl]-1,3-dioxoisoindole-5-carboxylic acid

2-[3-chloro-4-[(2,6-dichlorobenzoyl)-(2,4,6-trichlorobenzoyl)amino]phenyl]-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 167377039) has the molecular formula C29H12Cl6N2O6 and a molecular weight of 697.14 g/mol. Its IUPAC name is 2-[3-chloro-4-[(2,6-dichlorobenzoyl)-(2,4,6-trichlorobenzoyl)amino]phenyl]-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-chloro-4-[(2,6-dichlorobenzoyl)-(2,4,6-trichlorobenzoyl)amino]phenyl]-1,3-dioxoisoindole-5-carboxylic acid
• PubChem CID: 167377039
• Molecular Formula: C29H12Cl6N2O6
• Molecular Weight: 697.14 g/mol
• Exact Mass: 693.88
• IUPAC Name: 2-[3-chloro-4-[(2,6-dichlorobenzoyl)-(2,4,6-trichlorobenzoyl)amino]phenyl]-1,3-dioxoisoindole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2c(c1)C(=O)N(c1ccc(N(C(=O)c3c(Cl)cccc3Cl)C(=O)c3c(Cl)cc(Cl)cc3Cl)c(Cl)c1)C2=O
• InChI: InChI=1S/C29H12Cl6N2O6/c30-13-9-20(34)24(21(35)10-13)28(41)37(27(40)23-17(31)2-1-3-18(23)32)22-7-5-14(11-19(22)33)36-25(38)15-6-4-12(29(42)43)8-16(15)26(36)39/h1-11H,(H,42,43)
• InChIKey: SSGSVALFXKJROO-UHFFFAOYSA-N
• XLogP: 8.59
• TPSA: 112.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.14
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[(2,6-dichlorobenzoyl)-(2,4,6-trichlorobenzoyl)amino]phenyl]-1,3-dioxoisoindole-5-carboxylic acid?

The IUPAC name of 2-[3-chloro-4-[(2,6-dichlorobenzoyl)-(2,4,6-trichlorobenzoyl)amino]phenyl]-1,3-dioxoisoindole-5-carboxylic acid (CID 167377039) is 2-[3-chloro-4-[(2,6-dichlorobenzoyl)-(2,4,6-trichlorobenzoyl)amino]phenyl]-1,3-dioxoisoindole-5-carboxylic acid.

What is the SMILES notation for 2-[3-chloro-4-[(2,6-dichlorobenzoyl)-(2,4,6-trichlorobenzoyl)amino]phenyl]-1,3-dioxoisoindole-5-carboxylic acid?

The canonical SMILES for 2-[3-chloro-4-[(2,6-dichlorobenzoyl)-(2,4,6-trichlorobenzoyl)amino]phenyl]-1,3-dioxoisoindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)C(=O)N(c1ccc(N(C(=O)c3c(Cl)cccc3Cl)C(=O)c3c(Cl)cc(Cl)cc3Cl)c(Cl)c1)C2=O.

What is the InChIKey of 2-[3-chloro-4-[(2,6-dichlorobenzoyl)-(2,4,6-trichlorobenzoyl)amino]phenyl]-1,3-dioxoisoindole-5-carboxylic acid?

The InChIKey is SSGSVALFXKJROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H12Cl6N2O6/c30-13-9-20(34)24(21(35)10-13)28(41)37(27(40)23-17(31)2-1-3-18(23)32)22-7-5-14(11-19(22)33)36-25(38)15-6-4-12(29(42)43)8-16(15)26(36)39/h1-11H,(H,42,43).

What are the key properties of 2-[3-chloro-4-[(2,6-dichlorobenzoyl)-(2,4,6-trichlorobenzoyl)amino]phenyl]-1,3-dioxoisoindole-5-carboxylic acid?

2-[3-chloro-4-[(2,6-dichlorobenzoyl)-(2,4,6-trichlorobenzoyl)amino]phenyl]-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 697.14 g/mol, XLogP of 8.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-chloro-4-[(2,6-dichlorobenzoyl)-(2,4,6-trichlorobenzoyl)amino]phenyl]-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 167377039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).