(5S)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

C27H33ClN2O4 — CID 1300046

About (5S)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

(5S)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 1300046) has the molecular formula C27H33ClN2O4 and a molecular weight of 485.02 g/mol. Its IUPAC name is (5S)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5S)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 1300046
• Molecular Formula: C27H33ClN2O4
• Molecular Weight: 485.02 g/mol
• Exact Mass: 484.21
• IUPAC Name: (5S)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C(C)C)cc2)cc1Cl
• InChI: InChI=1S/C27H33ClN2O4/c1-6-34-22-13-12-20(16-21(22)28)25(31)23-24(19-10-8-18(9-11-19)17(2)3)30(27(33)26(23)32)15-7-14-29(4)5/h8-13,16-17,24,31H,6-7,14-15H2,1-5H3/t24-/m0/s1
• InChIKey: DELVOILYONTXAL-DEOSSOPVSA-N
• XLogP: 5.24
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.02
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (5S)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (CID 1300046) is (5S)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (5S)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (5S)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C(C)C)cc2)cc1Cl.

What is the InChIKey of (5S)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?

The InChIKey is DELVOILYONTXAL-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H33ClN2O4/c1-6-34-22-13-12-20(16-21(22)28)25(31)23-24(19-10-8-18(9-11-19)17(2)3)30(27(33)26(23)32)15-7-14-29(4)5/h8-13,16-17,24,31H,6-7,14-15H2,1-5H3/t24-/m0/s1.

What are the key properties of (5S)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?

(5S)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 485.02 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 1300046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).