(4E)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(3-methoxypropyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione

C29H31NO5 — CID 108597499

About (4E)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(3-methoxypropyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione

(4E)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(3-methoxypropyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione (PubChem CID 108597499) has the molecular formula C29H31NO5 and a molecular weight of 473.57 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(3-methoxypropyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(3-methoxypropyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione
• PubChem CID: 108597499
• Molecular Formula: C29H31NO5
• Molecular Weight: 473.57 g/mol
• Exact Mass: 473.22
• IUPAC Name: (4E)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(3-methoxypropyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione
• SMILES: COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C(C)C)c2)C1c1cccc2ccccc12
• InChI: InChI=1S/C29H31NO5/c1-18(2)23-17-20(13-14-24(23)35-4)27(31)25-26(30(15-8-16-34-3)29(33)28(25)32)22-12-7-10-19-9-5-6-11-21(19)22/h5-7,9-14,17-18,26,31H,8,15-16H2,1-4H3/b27-25+
• InChIKey: LQXFDMLXNOEYNS-IMVLJIQESA-N
• XLogP: 5.43
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.57
LogP ≤ 5	5.43
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-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(3-methoxypropyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(3-methoxypropyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione (CID 108597499) is (4E)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(3-methoxypropyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(3-methoxypropyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(3-methoxypropyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione is COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C(C)C)c2)C1c1cccc2ccccc12.

What is the InChIKey of (4E)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(3-methoxypropyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione?

The InChIKey is LQXFDMLXNOEYNS-IMVLJIQESA-N. The full InChI is InChI=1S/C29H31NO5/c1-18(2)23-17-20(13-14-24(23)35-4)27(31)25-26(30(15-8-16-34-3)29(33)28(25)32)22-12-7-10-19-9-5-6-11-21(19)22/h5-7,9-14,17-18,26,31H,8,15-16H2,1-4H3/b27-25+.

What are the key properties of (4E)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(3-methoxypropyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione?

(4E)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(3-methoxypropyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione has a molecular weight of 473.57 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(3-methoxypropyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108597499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).