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

C27H21Cl2N3O5 — CID 1408267

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

methyl 4-[[4-[[[4-chloro-1-[(4-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]benzoyl]amino]benzoate (PubChem CID 1408267) has the molecular formula C27H21Cl2N3O5 and a molecular weight of 538.39 g/mol. Its IUPAC name is methyl 4-[[4-[[[4-chloro-1-[(4-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]benzoyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[4-[[[4-chloro-1-[(4-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]benzoyl]amino]benzoate
• PubChem CID: 1408267
• Molecular Formula: C27H21Cl2N3O5
• Molecular Weight: 538.39 g/mol
• Exact Mass: 537.09
• IUPAC Name: methyl 4-[[4-[[[4-chloro-1-[(4-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]benzoyl]amino]benzoate
• SMILES: COC(=O)c1ccc(NC(=O)c2ccc(CNC3=C(Cl)C(=O)N(Cc4ccc(Cl)cc4)C3=O)cc2)cc1
• InChI: InChI=1S/C27H21Cl2N3O5/c1-37-27(36)19-8-12-21(13-9-19)31-24(33)18-6-2-16(3-7-18)14-30-23-22(29)25(34)32(26(23)35)15-17-4-10-20(28)11-5-17/h2-13,30H,14-15H2,1H3,(H,31,33)
• InChIKey: NFKKSAWXPGSBPF-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.39
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
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 methyl 4-[[4-[[[4-chloro-1-[(4-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]benzoyl]amino]benzoate?

The IUPAC name of methyl 4-[[4-[[[4-chloro-1-[(4-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]benzoyl]amino]benzoate (CID 1408267) is methyl 4-[[4-[[[4-chloro-1-[(4-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]benzoyl]amino]benzoate.

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

The canonical SMILES for methyl 4-[[4-[[[4-chloro-1-[(4-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]benzoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2ccc(CNC3=C(Cl)C(=O)N(Cc4ccc(Cl)cc4)C3=O)cc2)cc1.

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

The InChIKey is NFKKSAWXPGSBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl2N3O5/c1-37-27(36)19-8-12-21(13-9-19)31-24(33)18-6-2-16(3-7-18)14-30-23-22(29)25(34)32(26(23)35)15-17-4-10-20(28)11-5-17/h2-13,30H,14-15H2,1H3,(H,31,33).

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

methyl 4-[[4-[[[4-chloro-1-[(4-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]benzoyl]amino]benzoate has a molecular weight of 538.39 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[4-[[[4-chloro-1-[(4-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]benzoyl]amino]benzoate is sourced from PubChem (CID 1408267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).