(4E,5S)-1-benzyl-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione

C32H28N2O5 — CID 98101523

About (4E,5S)-1-benzyl-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione

(4E,5S)-1-benzyl-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 98101523) has the molecular formula C32H28N2O5 and a molecular weight of 520.59 g/mol. Its IUPAC name is (4E,5S)-1-benzyl-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5S)-1-benzyl-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 98101523
• Molecular Formula: C32H28N2O5
• Molecular Weight: 520.59 g/mol
• Exact Mass: 520.20
• IUPAC Name: (4E,5S)-1-benzyl-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCOc1cc([C@H]2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2Cc2ccccc2)ccc1OCc1ccccc1
• InChI: InChI=1S/C32H28N2O5/c1-2-38-27-19-25(13-14-26(27)39-21-23-11-7-4-8-12-23)29-28(30(35)24-15-17-33-18-16-24)31(36)32(37)34(29)20-22-9-5-3-6-10-22/h3-19,29,35H,2,20-21H2,1H3/b30-28+/t29-/m0/s1
• InChIKey: MUOGBOQPZGTUSR-MIOXIQPJSA-N
• XLogP: 5.68
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.59
LogP ≤ 5	5.68
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)-1-benzyl-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E,5S)-1-benzyl-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione (CID 98101523) is (4E,5S)-1-benzyl-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E,5S)-1-benzyl-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4E,5S)-1-benzyl-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione is CCOc1cc([C@H]2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2Cc2ccccc2)ccc1OCc1ccccc1.

What is the InChIKey of (4E,5S)-1-benzyl-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is MUOGBOQPZGTUSR-MIOXIQPJSA-N. The full InChI is InChI=1S/C32H28N2O5/c1-2-38-27-19-25(13-14-26(27)39-21-23-11-7-4-8-12-23)29-28(30(35)24-15-17-33-18-16-24)31(36)32(37)34(29)20-22-9-5-3-6-10-22/h3-19,29,35H,2,20-21H2,1H3/b30-28+/t29-/m0/s1.

What are the key properties of (4E,5S)-1-benzyl-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione?

(4E,5S)-1-benzyl-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 520.59 g/mol, XLogP of 5.68, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5S)-1-benzyl-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 98101523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).