4-[[[4-chloro-1-[(4-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]-N-(3-methoxyphenyl)benzamide

C26H21Cl2N3O4 — CID 1408246

About 4-[[[4-chloro-1-[(4-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]-N-(3-methoxyphenyl)benzamide

4-[[[4-chloro-1-[(4-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]-N-(3-methoxyphenyl)benzamide (PubChem CID 1408246) has the molecular formula C26H21Cl2N3O4 and a molecular weight of 510.38 g/mol. Its IUPAC name is 4-[[[4-chloro-1-[(4-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]-N-(3-methoxyphenyl)benzamide.

Molecular Properties

• Compound Name: 4-[[[4-chloro-1-[(4-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]-N-(3-methoxyphenyl)benzamide
• PubChem CID: 1408246
• Molecular Formula: C26H21Cl2N3O4
• Molecular Weight: 510.38 g/mol
• Exact Mass: 509.09
• IUPAC Name: 4-[[[4-chloro-1-[(4-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]-N-(3-methoxyphenyl)benzamide
• SMILES: COc1cccc(NC(=O)c2ccc(CNC3=C(Cl)C(=O)N(Cc4ccc(Cl)cc4)C3=O)cc2)c1
• InChI: InChI=1S/C26H21Cl2N3O4/c1-35-21-4-2-3-20(13-21)30-24(32)18-9-5-16(6-10-18)14-29-23-22(28)25(33)31(26(23)34)15-17-7-11-19(27)12-8-17/h2-13,29H,14-15H2,1H3,(H,30,32)
• InChIKey: WHYKSGMFGMVILF-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.38
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
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-chloro-1-[(4-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]-N-(3-methoxyphenyl)benzamide?

The IUPAC name of 4-[[[4-chloro-1-[(4-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]-N-(3-methoxyphenyl)benzamide (CID 1408246) is 4-[[[4-chloro-1-[(4-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]-N-(3-methoxyphenyl)benzamide.

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

The canonical SMILES for 4-[[[4-chloro-1-[(4-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]-N-(3-methoxyphenyl)benzamide is COc1cccc(NC(=O)c2ccc(CNC3=C(Cl)C(=O)N(Cc4ccc(Cl)cc4)C3=O)cc2)c1.

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

The InChIKey is WHYKSGMFGMVILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2N3O4/c1-35-21-4-2-3-20(13-21)30-24(32)18-9-5-16(6-10-18)14-29-23-22(28)25(33)31(26(23)34)15-17-7-11-19(27)12-8-17/h2-13,29H,14-15H2,1H3,(H,30,32).

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

4-[[[4-chloro-1-[(4-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]-N-(3-methoxyphenyl)benzamide has a molecular weight of 510.38 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[4-chloro-1-[(4-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]-N-(3-methoxyphenyl)benzamide is sourced from PubChem (CID 1408246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).