(4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione

C30H31NO6 — CID 108703289

About (4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione

(4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione (PubChem CID 108703289) has the molecular formula C30H31NO6 and a molecular weight of 501.58 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione
• PubChem CID: 108703289
• Molecular Formula: C30H31NO6
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.22
• IUPAC Name: (4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione
• SMILES: COCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OC)c(C)c2)C1c1ccc(OCc2ccccc2C)cc1
• InChI: InChI=1S/C30H31NO6/c1-19-7-5-6-8-23(19)18-37-24-12-9-21(10-13-24)27-26(29(33)30(34)31(27)15-16-35-3)28(32)22-11-14-25(36-4)20(2)17-22/h5-14,17,27,32H,15-16,18H2,1-4H3/b28-26-
• InChIKey: RWTIIOKXRWPECJ-SGEDCAFJSA-N
• XLogP: 4.96
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	4.96
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-(4-methoxy-3-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione (CID 108703289) is (4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione is COCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OC)c(C)c2)C1c1ccc(OCc2ccccc2C)cc1.

What is the InChIKey of (4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione?

The InChIKey is RWTIIOKXRWPECJ-SGEDCAFJSA-N. The full InChI is InChI=1S/C30H31NO6/c1-19-7-5-6-8-23(19)18-37-24-12-9-21(10-13-24)27-26(29(33)30(34)31(27)15-16-35-3)28(32)22-11-14-25(36-4)20(2)17-22/h5-14,17,27,32H,15-16,18H2,1-4H3/b28-26-.

What are the key properties of (4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione?

(4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione has a molecular weight of 501.58 g/mol, XLogP of 4.96, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108703289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).