4-chloro-N-[(2-chlorophenyl)methyl]-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-3-nitrobenzamide

C27H23Cl2N3O5 — CID 23888386

About 4-chloro-N-[(2-chlorophenyl)methyl]-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-3-nitrobenzamide

4-chloro-N-[(2-chlorophenyl)methyl]-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-3-nitrobenzamide (PubChem CID 23888386) has the molecular formula C27H23Cl2N3O5 and a molecular weight of 540.40 g/mol. Its IUPAC name is 4-chloro-N-[(2-chlorophenyl)methyl]-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-3-nitrobenzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[(2-chlorophenyl)methyl]-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-3-nitrobenzamide
• PubChem CID: 23888386
• Molecular Formula: C27H23Cl2N3O5
• Molecular Weight: 540.40 g/mol
• Exact Mass: 539.10
• IUPAC Name: 4-chloro-N-[(2-chlorophenyl)methyl]-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-3-nitrobenzamide
• SMILES: CC(C)c1ccc(N2C(=O)CC(N(Cc3ccccc3Cl)C(=O)c3ccc(Cl)c([N+](=O)[O-])c3)C2=O)cc1
• InChI: InChI=1S/C27H23Cl2N3O5/c1-16(2)17-7-10-20(11-8-17)31-25(33)14-24(27(31)35)30(15-19-5-3-4-6-21(19)28)26(34)18-9-12-22(29)23(13-18)32(36)37/h3-13,16,24H,14-15H2,1-2H3
• InChIKey: AYARMWWRNHLSSI-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 100.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.40
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2-chlorophenyl)methyl]-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-3-nitrobenzamide?

The IUPAC name of 4-chloro-N-[(2-chlorophenyl)methyl]-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-3-nitrobenzamide (CID 23888386) is 4-chloro-N-[(2-chlorophenyl)methyl]-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-3-nitrobenzamide.

What is the SMILES notation for 4-chloro-N-[(2-chlorophenyl)methyl]-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-3-nitrobenzamide?

The canonical SMILES for 4-chloro-N-[(2-chlorophenyl)methyl]-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-3-nitrobenzamide is CC(C)c1ccc(N2C(=O)CC(N(Cc3ccccc3Cl)C(=O)c3ccc(Cl)c([N+](=O)[O-])c3)C2=O)cc1.

What is the InChIKey of 4-chloro-N-[(2-chlorophenyl)methyl]-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-3-nitrobenzamide?

The InChIKey is AYARMWWRNHLSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2N3O5/c1-16(2)17-7-10-20(11-8-17)31-25(33)14-24(27(31)35)30(15-19-5-3-4-6-21(19)28)26(34)18-9-12-22(29)23(13-18)32(36)37/h3-13,16,24H,14-15H2,1-2H3.

What are the key properties of 4-chloro-N-[(2-chlorophenyl)methyl]-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-3-nitrobenzamide?

4-chloro-N-[(2-chlorophenyl)methyl]-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-3-nitrobenzamide has a molecular weight of 540.40 g/mol, XLogP of 6.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(2-chlorophenyl)methyl]-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-3-nitrobenzamide is sourced from PubChem (CID 23888386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).