(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-methoxy-3-phenylmethoxyphenyl)-1-propylpyrrolidine-2,3-dione

C29H29NO6 — CID 108703445

About (4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-methoxy-3-phenylmethoxyphenyl)-1-propylpyrrolidine-2,3-dione

(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-methoxy-3-phenylmethoxyphenyl)-1-propylpyrrolidine-2,3-dione (PubChem CID 108703445) has the molecular formula C29H29NO6 and a molecular weight of 487.55 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-methoxy-3-phenylmethoxyphenyl)-1-propylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-methoxy-3-phenylmethoxyphenyl)-1-propylpyrrolidine-2,3-dione
• PubChem CID: 108703445
• Molecular Formula: C29H29NO6
• Molecular Weight: 487.55 g/mol
• Exact Mass: 487.20
• IUPAC Name: (4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-methoxy-3-phenylmethoxyphenyl)-1-propylpyrrolidine-2,3-dione
• SMILES: CCCN1C(=O)C(=O)/C(=C(\O)c2cccc(OC)c2)C1c1ccc(OC)c(OCc2ccccc2)c1
• InChI: InChI=1S/C29H29NO6/c1-4-15-30-26(25(28(32)29(30)33)27(31)21-11-8-12-22(16-21)34-2)20-13-14-23(35-3)24(17-20)36-18-19-9-6-5-7-10-19/h5-14,16-17,26,31H,4,15,18H2,1-3H3/b27-25-
• InChIKey: LSUBQGYBUVOTSP-RFBIWTDZSA-N
• XLogP: 5.11
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.55
LogP ≤ 5	5.11
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 (4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-methoxy-3-phenylmethoxyphenyl)-1-propylpyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-methoxy-3-phenylmethoxyphenyl)-1-propylpyrrolidine-2,3-dione (CID 108703445) is (4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-methoxy-3-phenylmethoxyphenyl)-1-propylpyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-methoxy-3-phenylmethoxyphenyl)-1-propylpyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-methoxy-3-phenylmethoxyphenyl)-1-propylpyrrolidine-2,3-dione is CCCN1C(=O)C(=O)/C(=C(\O)c2cccc(OC)c2)C1c1ccc(OC)c(OCc2ccccc2)c1.

What is the InChIKey of (4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-methoxy-3-phenylmethoxyphenyl)-1-propylpyrrolidine-2,3-dione?

The InChIKey is LSUBQGYBUVOTSP-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H29NO6/c1-4-15-30-26(25(28(32)29(30)33)27(31)21-11-8-12-22(16-21)34-2)20-13-14-23(35-3)24(17-20)36-18-19-9-6-5-7-10-19/h5-14,16-17,26,31H,4,15,18H2,1-3H3/b27-25-.

What are the key properties of (4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-methoxy-3-phenylmethoxyphenyl)-1-propylpyrrolidine-2,3-dione?

(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-methoxy-3-phenylmethoxyphenyl)-1-propylpyrrolidine-2,3-dione has a molecular weight of 487.55 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-methoxy-3-phenylmethoxyphenyl)-1-propylpyrrolidine-2,3-dione is sourced from PubChem (CID 108703445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).