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

C30H32N2O5 — CID 18811766

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

(4E)-1-[2-(dimethylamino)ethyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 18811766) has the molecular formula C30H32N2O5 and a molecular weight of 500.60 g/mol. Its IUPAC name is (4E)-1-[2-(dimethylamino)ethyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-[2-(dimethylamino)ethyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 18811766
• Molecular Formula: C30H32N2O5
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.23
• IUPAC Name: (4E)-1-[2-(dimethylamino)ethyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(C2/C(=C(\O)c3ccc(OCc4ccccc4)cc3)C(=O)C(=O)N2CCN(C)C)cc1
• InChI: InChI=1S/C30H32N2O5/c1-4-36-24-14-10-22(11-15-24)27-26(29(34)30(35)32(27)19-18-31(2)3)28(33)23-12-16-25(17-13-23)37-20-21-8-6-5-7-9-21/h5-17,27,33H,4,18-20H2,1-3H3/b28-26+
• InChIKey: FXZPBHGULXZFJL-BYCLXTJYSA-N
• XLogP: 4.65
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	4.65
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)-1-[2-(dimethylamino)ethyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-[2-(dimethylamino)ethyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 18811766) is (4E)-1-[2-(dimethylamino)ethyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-[2-(dimethylamino)ethyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione is CCOc1ccc(C2/C(=C(\O)c3ccc(OCc4ccccc4)cc3)C(=O)C(=O)N2CCN(C)C)cc1.

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

The InChIKey is FXZPBHGULXZFJL-BYCLXTJYSA-N. The full InChI is InChI=1S/C30H32N2O5/c1-4-36-24-14-10-22(11-15-24)27-26(29(34)30(35)32(27)19-18-31(2)3)28(33)23-12-16-25(17-13-23)37-20-21-8-6-5-7-9-21/h5-17,27,33H,4,18-20H2,1-3H3/b28-26+.

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

(4E)-1-[2-(dimethylamino)ethyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 500.60 g/mol, XLogP of 4.65, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-[2-(dimethylamino)ethyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 18811766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).