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

C29H30N2O5 — CID 108706615

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

(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-(2-propoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108706615) has the molecular formula C29H30N2O5 and a molecular weight of 486.57 g/mol. Its IUPAC name is (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-(2-propoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-(2-propoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108706615
• Molecular Formula: C29H30N2O5
• Molecular Weight: 486.57 g/mol
• Exact Mass: 486.22
• IUPAC Name: (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-(2-propoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCOc1ccccc1N1C(=O)C(=O)/C(=C(\O)c2ccccc2OC)C1c1ccc(N(C)C)cc1
• InChI: InChI=1S/C29H30N2O5/c1-5-18-36-24-13-9-7-11-22(24)31-26(19-14-16-20(17-15-19)30(2)3)25(28(33)29(31)34)27(32)21-10-6-8-12-23(21)35-4/h6-17,26,32H,5,18H2,1-4H3/b27-25-
• InChIKey: KLJLOPGCAMUJIT-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': '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)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-(2-propoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-(2-propoxyphenyl)pyrrolidine-2,3-dione (CID 108706615) is (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-(2-propoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-(2-propoxyphenyl)pyrrolidine-2,3-dione is CCCOc1ccccc1N1C(=O)C(=O)/C(=C(\O)c2ccccc2OC)C1c1ccc(N(C)C)cc1.

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

The InChIKey is KLJLOPGCAMUJIT-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H30N2O5/c1-5-18-36-24-13-9-7-11-22(24)31-26(19-14-16-20(17-15-19)30(2)3)25(28(33)29(31)34)27(32)21-10-6-8-12-23(21)35-4/h6-17,26,32H,5,18H2,1-4H3/b27-25-.

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

(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-(2-propoxyphenyl)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)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-(2-propoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108706615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).