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

C29H35NO5 — CID 108636897

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

(4E)-1-cyclopentyl-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108636897) has the molecular formula C29H35NO5 and a molecular weight of 477.60 g/mol. Its IUPAC name is (4E)-1-cyclopentyl-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-cyclopentyl-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108636897
• Molecular Formula: C29H35NO5
• Molecular Weight: 477.60 g/mol
• Exact Mass: 477.25
• IUPAC Name: (4E)-1-cyclopentyl-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCOc1cccc(C2/C(=C(\O)c3cc(C(C)C)c(OC)cc3C)C(=O)C(=O)N2C2CCCC2)c1
• InChI: InChI=1S/C29H35NO5/c1-6-35-21-13-9-10-19(15-21)26-25(28(32)29(33)30(26)20-11-7-8-12-20)27(31)23-16-22(17(2)3)24(34-5)14-18(23)4/h9-10,13-17,20,26,31H,6-8,11-12H2,1-5H3/b27-25+
• InChIKey: QVUITTBKNPDOEP-IMVLJIQESA-N
• XLogP: 5.89
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.60
LogP ≤ 5	5.89
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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-1-cyclopentyl-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-cyclopentyl-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione (CID 108636897) is (4E)-1-cyclopentyl-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-cyclopentyl-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione is CCOc1cccc(C2/C(=C(\O)c3cc(C(C)C)c(OC)cc3C)C(=O)C(=O)N2C2CCCC2)c1.

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

The InChIKey is QVUITTBKNPDOEP-IMVLJIQESA-N. The full InChI is InChI=1S/C29H35NO5/c1-6-35-21-13-9-10-19(15-21)26-25(28(32)29(33)30(26)20-11-7-8-12-20)27(31)23-16-22(17(2)3)24(34-5)14-18(23)4/h9-10,13-17,20,26,31H,6-8,11-12H2,1-5H3/b27-25+.

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

(4E)-1-cyclopentyl-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 477.60 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-cyclopentyl-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108636897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).