(4E,5R)-1-[3-(dimethylamino)propyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione

C32H36N2O5 — CID 98317008

About (4E,5R)-1-[3-(dimethylamino)propyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione

(4E,5R)-1-[3-(dimethylamino)propyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 98317008) has the molecular formula C32H36N2O5 and a molecular weight of 528.65 g/mol. Its IUPAC name is (4E,5R)-1-[3-(dimethylamino)propyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-1-[3-(dimethylamino)propyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 98317008
• Molecular Formula: C32H36N2O5
• Molecular Weight: 528.65 g/mol
• Exact Mass: 528.26
• IUPAC Name: (4E,5R)-1-[3-(dimethylamino)propyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OCc4ccccc4)cc3C)C(=O)C(=O)N2CCCN(C)C)cc1
• InChI: InChI=1S/C32H36N2O5/c1-5-38-25-14-12-24(13-15-25)29-28(31(36)32(37)34(29)19-9-18-33(3)4)30(35)27-17-16-26(20-22(27)2)39-21-23-10-7-6-8-11-23/h6-8,10-17,20,29,35H,5,9,18-19,21H2,1-4H3/b30-28+/t29-/m1/s1
• InChIKey: OGQCYXFHHYIUDB-WGGXKBPPSA-N
• XLogP: 5.35
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.65
LogP ≤ 5	5.35
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,5R)-1-[3-(dimethylamino)propyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-1-[3-(dimethylamino)propyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 98317008) is (4E,5R)-1-[3-(dimethylamino)propyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E,5R)-1-[3-(dimethylamino)propyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4E,5R)-1-[3-(dimethylamino)propyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione is CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OCc4ccccc4)cc3C)C(=O)C(=O)N2CCCN(C)C)cc1.

What is the InChIKey of (4E,5R)-1-[3-(dimethylamino)propyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is OGQCYXFHHYIUDB-WGGXKBPPSA-N. The full InChI is InChI=1S/C32H36N2O5/c1-5-38-25-14-12-24(13-15-25)29-28(31(36)32(37)34(29)19-9-18-33(3)4)30(35)27-17-16-26(20-22(27)2)39-21-23-10-7-6-8-11-23/h6-8,10-17,20,29,35H,5,9,18-19,21H2,1-4H3/b30-28+/t29-/m1/s1.

What are the key properties of (4E,5R)-1-[3-(dimethylamino)propyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione?

(4E,5R)-1-[3-(dimethylamino)propyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 528.65 g/mol, XLogP of 5.35, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-1-[3-(dimethylamino)propyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 98317008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).