(4E)-5-(3,4-dichlorophenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione

C29H27Cl2NO5 — CID 6191366

About (4E)-5-(3,4-dichlorophenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione

(4E)-5-(3,4-dichlorophenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione (PubChem CID 6191366) has the molecular formula C29H27Cl2NO5 and a molecular weight of 540.44 g/mol. Its IUPAC name is (4E)-5-(3,4-dichlorophenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(3,4-dichlorophenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
• PubChem CID: 6191366
• Molecular Formula: C29H27Cl2NO5
• Molecular Weight: 540.44 g/mol
• Exact Mass: 539.13
• IUPAC Name: (4E)-5-(3,4-dichlorophenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
• SMILES: COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3C)cc2)C1c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C29H27Cl2NO5/c1-18-6-3-4-7-21(18)17-37-22-11-8-19(9-12-22)27(33)25-26(20-10-13-23(30)24(31)16-20)32(14-5-15-36-2)29(35)28(25)34/h3-4,6-13,16,26,33H,5,14-15,17H2,1-2H3/b27-25+
• InChIKey: ZIBSGUZRXODQTI-IMVLJIQESA-N
• XLogP: 6.34
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.44
LogP ≤ 5	6.34
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)-5-(3,4-dichlorophenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(3,4-dichlorophenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione (CID 6191366) is (4E)-5-(3,4-dichlorophenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-5-(3,4-dichlorophenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione is COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3C)cc2)C1c1ccc(Cl)c(Cl)c1.

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

The InChIKey is ZIBSGUZRXODQTI-IMVLJIQESA-N. The full InChI is InChI=1S/C29H27Cl2NO5/c1-18-6-3-4-7-21(18)17-37-22-11-8-19(9-12-22)27(33)25-26(20-10-13-23(30)24(31)16-20)32(14-5-15-36-2)29(35)28(25)34/h3-4,6-13,16,26,33H,5,14-15,17H2,1-2H3/b27-25+.

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

(4E)-5-(3,4-dichlorophenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione has a molecular weight of 540.44 g/mol, XLogP of 6.34, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(3,4-dichlorophenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6191366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).