(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-[3-[(4-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione

C30H30ClNO7 — CID 108705247

About (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-[3-[(4-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione

(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-[3-[(4-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione (PubChem CID 108705247) has the molecular formula C30H30ClNO7 and a molecular weight of 552.02 g/mol. Its IUPAC name is (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-[3-[(4-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-[3-[(4-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione
• PubChem CID: 108705247
• Molecular Formula: C30H30ClNO7
• Molecular Weight: 552.02 g/mol
• Exact Mass: 551.17
• IUPAC Name: (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-[3-[(4-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione
• SMILES: COCCN1C(=O)C(=O)/C(=C(/O)c2cc(OC)c(Cl)cc2OC)C1c1cccc(OCc2ccc(C)cc2)c1
• InChI: InChI=1S/C30H30ClNO7/c1-18-8-10-19(11-9-18)17-39-21-7-5-6-20(14-21)27-26(29(34)30(35)32(27)12-13-36-2)28(33)22-15-25(38-4)23(31)16-24(22)37-3/h5-11,14-16,27,33H,12-13,17H2,1-4H3/b28-26+
• InChIKey: WMZDDKHFEFBCSF-BYCLXTJYSA-N
• XLogP: 5.31
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.02
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-[3-[(4-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-[3-[(4-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione (CID 108705247) is (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-[3-[(4-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-[3-[(4-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-[3-[(4-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione is COCCN1C(=O)C(=O)/C(=C(/O)c2cc(OC)c(Cl)cc2OC)C1c1cccc(OCc2ccc(C)cc2)c1.

What is the InChIKey of (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-[3-[(4-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione?

The InChIKey is WMZDDKHFEFBCSF-BYCLXTJYSA-N. The full InChI is InChI=1S/C30H30ClNO7/c1-18-8-10-19(11-9-18)17-39-21-7-5-6-20(14-21)27-26(29(34)30(35)32(27)12-13-36-2)28(33)22-15-25(38-4)23(31)16-24(22)37-3/h5-11,14-16,27,33H,12-13,17H2,1-4H3/b28-26+.

What are the key properties of (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-[3-[(4-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione?

(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-[3-[(4-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione has a molecular weight of 552.02 g/mol, XLogP of 5.31, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-[3-[(4-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108705247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).