(4Z)-1-[4-(diethylamino)phenyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione

C29H30N2O5 — CID 108698774

About (4Z)-1-[4-(diethylamino)phenyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione

(4Z)-1-[4-(diethylamino)phenyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108698774) has the molecular formula C29H30N2O5 and a molecular weight of 486.57 g/mol. Its IUPAC name is (4Z)-1-[4-(diethylamino)phenyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-[4-(diethylamino)phenyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108698774
• Molecular Formula: C29H30N2O5
• Molecular Weight: 486.57 g/mol
• Exact Mass: 486.22
• IUPAC Name: (4Z)-1-[4-(diethylamino)phenyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCN(CC)c1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccccc3OC)C2c2cccc(OC)c2)cc1
• InChI: InChI=1S/C29H30N2O5/c1-5-30(6-2)20-14-16-21(17-15-20)31-26(19-10-9-11-22(18-19)35-3)25(28(33)29(31)34)27(32)23-12-7-8-13-24(23)36-4/h7-18,26,32H,5-6H2,1-4H3/b27-25-
• InChIKey: LGBXLQFAHVPQDT-RFBIWTDZSA-N
• XLogP: 5.18
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.57
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 (4Z)-1-[4-(diethylamino)phenyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-[4-(diethylamino)phenyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (CID 108698774) is (4Z)-1-[4-(diethylamino)phenyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-1-[4-(diethylamino)phenyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-1-[4-(diethylamino)phenyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is CCN(CC)c1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccccc3OC)C2c2cccc(OC)c2)cc1.

What is the InChIKey of (4Z)-1-[4-(diethylamino)phenyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is LGBXLQFAHVPQDT-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H30N2O5/c1-5-30(6-2)20-14-16-21(17-15-20)31-26(19-10-9-11-22(18-19)35-3)25(28(33)29(31)34)27(32)23-12-7-8-13-24(23)36-4/h7-18,26,32H,5-6H2,1-4H3/b27-25-.

What are the key properties of (4Z)-1-[4-(diethylamino)phenyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?

(4Z)-1-[4-(diethylamino)phenyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 486.57 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-[4-(diethylamino)phenyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108698774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).