(4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-pentyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

C29H37NO5 — CID 108586779

About (4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-pentyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-pentyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108586779) has the molecular formula C29H37NO5 and a molecular weight of 479.62 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-pentyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-pentyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108586779
• Molecular Formula: C29H37NO5
• Molecular Weight: 479.62 g/mol
• Exact Mass: 479.27
• IUPAC Name: (4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-pentyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)c(C)c2)C1c1cccc(OC(C)C)c1
• InChI: InChI=1S/C29H37NO5/c1-7-8-9-15-30-26(21-11-10-12-23(17-21)34-18(2)3)25(28(32)29(30)33)27(31)22-13-14-24(20(6)16-22)35-19(4)5/h10-14,16-19,26,31H,7-9,15H2,1-6H3/b27-25+
• InChIKey: IUNAFHQIPIDLLS-IMVLJIQESA-N
• XLogP: 6.18
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.62
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-pentyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-pentyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (CID 108586779) is (4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-pentyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-pentyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is CCCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)c(C)c2)C1c1cccc(OC(C)C)c1.

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

The InChIKey is IUNAFHQIPIDLLS-IMVLJIQESA-N. The full InChI is InChI=1S/C29H37NO5/c1-7-8-9-15-30-26(21-11-10-12-23(17-21)34-18(2)3)25(28(32)29(30)33)27(31)22-13-14-24(20(6)16-22)35-19(4)5/h10-14,16-19,26,31H,7-9,15H2,1-6H3/b27-25+.

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

(4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-pentyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 479.62 g/mol, XLogP of 6.18, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-pentyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108586779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).