(4E)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione

C31H34N2O5 — CID 108705451

About (4E)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione

(4E)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108705451) has the molecular formula C31H34N2O5 and a molecular weight of 514.62 g/mol. Its IUPAC name is (4E)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108705451
• Molecular Formula: C31H34N2O5
• Molecular Weight: 514.62 g/mol
• Exact Mass: 514.25
• IUPAC Name: (4E)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCOc1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC(C)C)cc3)C2c2ccc(N(C)C)cc2)c1
• InChI: InChI=1S/C31H34N2O5/c1-6-18-37-26-9-7-8-24(19-26)33-28(21-10-14-23(15-11-21)32(4)5)27(30(35)31(33)36)29(34)22-12-16-25(17-13-22)38-20(2)3/h7-17,19-20,28,34H,6,18H2,1-5H3/b29-27+
• InChIKey: TYOAFCCTSRFXEN-ORIPQNMZSA-N
• XLogP: 5.95
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.62
LogP ≤ 5	5.95
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)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione (CID 108705451) is (4E)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione is CCCOc1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC(C)C)cc3)C2c2ccc(N(C)C)cc2)c1.

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

The InChIKey is TYOAFCCTSRFXEN-ORIPQNMZSA-N. The full InChI is InChI=1S/C31H34N2O5/c1-6-18-37-26-9-7-8-24(19-26)33-28(21-10-14-23(15-11-21)32(4)5)27(30(35)31(33)36)29(34)22-12-16-25(17-13-22)38-20(2)3/h7-17,19-20,28,34H,6,18H2,1-5H3/b29-27+.

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

(4E)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 514.62 g/mol, XLogP of 5.95, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108705451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).