3-[3-[4-(3-chloro-4-methylphenyl)-3-oxobutyl]-N-methylanilino]-1-(6-methylidene-2-oxopiperidin-3-yl)pyrrole-2,5-dione

C28H28ClN3O4 — CID 165026091

About 3-[3-[4-(3-chloro-4-methylphenyl)-3-oxobutyl]-N-methylanilino]-1-(6-methylidene-2-oxopiperidin-3-yl)pyrrole-2,5-dione

3-[3-[4-(3-chloro-4-methylphenyl)-3-oxobutyl]-N-methylanilino]-1-(6-methylidene-2-oxopiperidin-3-yl)pyrrole-2,5-dione (PubChem CID 165026091) has the molecular formula C28H28ClN3O4 and a molecular weight of 506.00 g/mol. Its IUPAC name is 3-[3-[4-(3-chloro-4-methylphenyl)-3-oxobutyl]-N-methylanilino]-1-(6-methylidene-2-oxopiperidin-3-yl)pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 3-[3-[4-(3-chloro-4-methylphenyl)-3-oxobutyl]-N-methylanilino]-1-(6-methylidene-2-oxopiperidin-3-yl)pyrrole-2,5-dione
• PubChem CID: 165026091
• Molecular Formula: C28H28ClN3O4
• Molecular Weight: 506.00 g/mol
• Exact Mass: 505.18
• IUPAC Name: 3-[3-[4-(3-chloro-4-methylphenyl)-3-oxobutyl]-N-methylanilino]-1-(6-methylidene-2-oxopiperidin-3-yl)pyrrole-2,5-dione
• SMILES: C=C1CCC(N2C(=O)C=C(N(C)c3cccc(CCC(=O)Cc4ccc(C)c(Cl)c4)c3)C2=O)C(=O)N1
• InChI: InChI=1S/C28H28ClN3O4/c1-17-7-9-20(15-23(17)29)14-22(33)11-10-19-5-4-6-21(13-19)31(3)25-16-26(34)32(28(25)36)24-12-8-18(2)30-27(24)35/h4-7,9,13,15-16,24H,2,8,10-12,14H2,1,3H3,(H,30,35)
• InChIKey: ZQTBXIGBILCQPX-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.00
LogP ≤ 5	3.87
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 3-[3-[4-(3-chloro-4-methylphenyl)-3-oxobutyl]-N-methylanilino]-1-(6-methylidene-2-oxopiperidin-3-yl)pyrrole-2,5-dione?

The IUPAC name of 3-[3-[4-(3-chloro-4-methylphenyl)-3-oxobutyl]-N-methylanilino]-1-(6-methylidene-2-oxopiperidin-3-yl)pyrrole-2,5-dione (CID 165026091) is 3-[3-[4-(3-chloro-4-methylphenyl)-3-oxobutyl]-N-methylanilino]-1-(6-methylidene-2-oxopiperidin-3-yl)pyrrole-2,5-dione.

What is the SMILES notation for 3-[3-[4-(3-chloro-4-methylphenyl)-3-oxobutyl]-N-methylanilino]-1-(6-methylidene-2-oxopiperidin-3-yl)pyrrole-2,5-dione?

The canonical SMILES for 3-[3-[4-(3-chloro-4-methylphenyl)-3-oxobutyl]-N-methylanilino]-1-(6-methylidene-2-oxopiperidin-3-yl)pyrrole-2,5-dione is C=C1CCC(N2C(=O)C=C(N(C)c3cccc(CCC(=O)Cc4ccc(C)c(Cl)c4)c3)C2=O)C(=O)N1.

What is the InChIKey of 3-[3-[4-(3-chloro-4-methylphenyl)-3-oxobutyl]-N-methylanilino]-1-(6-methylidene-2-oxopiperidin-3-yl)pyrrole-2,5-dione?

The InChIKey is ZQTBXIGBILCQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O4/c1-17-7-9-20(15-23(17)29)14-22(33)11-10-19-5-4-6-21(13-19)31(3)25-16-26(34)32(28(25)36)24-12-8-18(2)30-27(24)35/h4-7,9,13,15-16,24H,2,8,10-12,14H2,1,3H3,(H,30,35).

What are the key properties of 3-[3-[4-(3-chloro-4-methylphenyl)-3-oxobutyl]-N-methylanilino]-1-(6-methylidene-2-oxopiperidin-3-yl)pyrrole-2,5-dione?

3-[3-[4-(3-chloro-4-methylphenyl)-3-oxobutyl]-N-methylanilino]-1-(6-methylidene-2-oxopiperidin-3-yl)pyrrole-2,5-dione has a molecular weight of 506.00 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-(3-chloro-4-methylphenyl)-3-oxobutyl]-N-methylanilino]-1-(6-methylidene-2-oxopiperidin-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 165026091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).