(4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione

C29H27F2NO4 — CID 108606441

About (4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione

(4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108606441) has the molecular formula C29H27F2NO4 and a molecular weight of 491.53 g/mol. Its IUPAC name is (4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108606441
• Molecular Formula: C29H27F2NO4
• Molecular Weight: 491.53 g/mol
• Exact Mass: 491.19
• IUPAC Name: (4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
• SMILES: COc1cc(C)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)c(F)c3)C2c2ccccc2C)cc1C(C)C
• InChI: InChI=1S/C29H27F2NO4/c1-15(2)20-14-21(17(4)12-24(20)36-5)27(33)25-26(19-9-7-6-8-16(19)3)32(29(35)28(25)34)18-10-11-22(30)23(31)13-18/h6-15,26,33H,1-5H3/b27-25+
• InChIKey: SWMHOGQJZUXXIJ-IMVLJIQESA-N
• XLogP: 6.34
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.53
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-(3,4-difluorophenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione (CID 108606441) is (4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione is COc1cc(C)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)c(F)c3)C2c2ccccc2C)cc1C(C)C.

What is the InChIKey of (4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione?

The InChIKey is SWMHOGQJZUXXIJ-IMVLJIQESA-N. The full InChI is InChI=1S/C29H27F2NO4/c1-15(2)20-14-21(17(4)12-24(20)36-5)27(33)25-26(19-9-7-6-8-16(19)3)32(29(35)28(25)34)18-10-11-22(30)23(31)13-18/h6-15,26,33H,1-5H3/b27-25+.

What are the key properties of (4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione?

(4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 491.53 g/mol, XLogP of 6.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108606441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).