(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione

C28H35ClN2O5 — CID 98375643

About (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione

(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 98375643) has the molecular formula C28H35ClN2O5 and a molecular weight of 515.05 g/mol. Its IUPAC name is (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 98375643
• Molecular Formula: C28H35ClN2O5
• Molecular Weight: 515.05 g/mol
• Exact Mass: 514.22
• IUPAC Name: (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN(CC)CC)cc1OC
• InChI: InChI=1S/C28H35ClN2O5/c1-5-17-36-22-14-11-20(18-23(22)35-4)25-24(26(32)19-9-12-21(29)13-10-19)27(33)28(34)31(25)16-8-15-30(6-2)7-3/h9-14,18,25,32H,5-8,15-17H2,1-4H3/b26-24+/t25-/m0/s1
• InChIKey: DPHYKWVCLCFREI-IUKMQXEJSA-N
• XLogP: 5.29
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.05
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione (CID 98375643) is (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione is CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN(CC)CC)cc1OC.

What is the InChIKey of (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is DPHYKWVCLCFREI-IUKMQXEJSA-N. The full InChI is InChI=1S/C28H35ClN2O5/c1-5-17-36-22-14-11-20(18-23(22)35-4)25-24(26(32)19-9-12-21(29)13-10-19)27(33)28(34)31(25)16-8-15-30(6-2)7-3/h9-14,18,25,32H,5-8,15-17H2,1-4H3/b26-24+/t25-/m0/s1.

What are the key properties of (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione?

(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 515.05 g/mol, XLogP of 5.29, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98375643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).