4-[[[4-[[[4-chloro-1-[(2-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]benzoyl]amino]methyl]benzoic acid

C27H21Cl2N3O5 — CID 1408319

About 4-[[[4-[[[4-chloro-1-[(2-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]benzoyl]amino]methyl]benzoic acid

4-[[[4-[[[4-chloro-1-[(2-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]benzoyl]amino]methyl]benzoic acid (PubChem CID 1408319) has the molecular formula C27H21Cl2N3O5 and a molecular weight of 538.39 g/mol. Its IUPAC name is 4-[[[4-[[[4-chloro-1-[(2-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]benzoyl]amino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[[4-[[[4-chloro-1-[(2-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]benzoyl]amino]methyl]benzoic acid
• PubChem CID: 1408319
• Molecular Formula: C27H21Cl2N3O5
• Molecular Weight: 538.39 g/mol
• Exact Mass: 537.09
• IUPAC Name: 4-[[[4-[[[4-chloro-1-[(2-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]benzoyl]amino]methyl]benzoic acid
• SMILES: O=C(O)c1ccc(CNC(=O)c2ccc(CNC3=C(Cl)C(=O)N(Cc4ccccc4Cl)C3=O)cc2)cc1
• InChI: InChI=1S/C27H21Cl2N3O5/c28-21-4-2-1-3-20(21)15-32-25(34)22(29)23(26(32)35)30-13-16-5-9-18(10-6-16)24(33)31-14-17-7-11-19(12-8-17)27(36)37/h1-12,30H,13-15H2,(H,31,33)(H,36,37)
• InChIKey: ZHZMDPSSNDMGPY-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 115.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.39
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
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 4-[[[4-[[[4-chloro-1-[(2-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]benzoyl]amino]methyl]benzoic acid?

The IUPAC name of 4-[[[4-[[[4-chloro-1-[(2-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]benzoyl]amino]methyl]benzoic acid (CID 1408319) is 4-[[[4-[[[4-chloro-1-[(2-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]benzoyl]amino]methyl]benzoic acid.

What is the SMILES notation for 4-[[[4-[[[4-chloro-1-[(2-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]benzoyl]amino]methyl]benzoic acid?

The canonical SMILES for 4-[[[4-[[[4-chloro-1-[(2-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]benzoyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)c2ccc(CNC3=C(Cl)C(=O)N(Cc4ccccc4Cl)C3=O)cc2)cc1.

What is the InChIKey of 4-[[[4-[[[4-chloro-1-[(2-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]benzoyl]amino]methyl]benzoic acid?

The InChIKey is ZHZMDPSSNDMGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl2N3O5/c28-21-4-2-1-3-20(21)15-32-25(34)22(29)23(26(32)35)30-13-16-5-9-18(10-6-16)24(33)31-14-17-7-11-19(12-8-17)27(36)37/h1-12,30H,13-15H2,(H,31,33)(H,36,37).

What are the key properties of 4-[[[4-[[[4-chloro-1-[(2-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]benzoyl]amino]methyl]benzoic acid?

4-[[[4-[[[4-chloro-1-[(2-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]benzoyl]amino]methyl]benzoic acid has a molecular weight of 538.39 g/mol, XLogP of 4.08, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[4-[[[4-chloro-1-[(2-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]benzoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 1408319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).