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

C28H25Cl2NO5 — CID 98351412

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

(4E,5R)-5-(3,4-dichlorophenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (PubChem CID 98351412) has the molecular formula C28H25Cl2NO5 and a molecular weight of 526.42 g/mol. Its IUPAC name is (4E,5R)-5-(3,4-dichlorophenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-5-(3,4-dichlorophenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
• PubChem CID: 98351412
• Molecular Formula: C28H25Cl2NO5
• Molecular Weight: 526.42 g/mol
• Exact Mass: 525.11
• IUPAC Name: (4E,5R)-5-(3,4-dichlorophenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
• SMILES: COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C28H25Cl2NO5/c1-17-4-3-5-18(14-17)16-36-21-9-6-19(7-10-21)26(32)24-25(20-8-11-22(29)23(30)15-20)31(12-13-35-2)28(34)27(24)33/h3-11,14-15,25,32H,12-13,16H2,1-2H3/b26-24+/t25-/m1/s1
• InChIKey: NRWNMUDAERHPCO-NPJIAGGLSA-N
• XLogP: 5.95
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.42
LogP ≤ 5	5.95
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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4E,5R)-5-(3,4-dichlorophenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (CID 98351412) is (4E,5R)-5-(3,4-dichlorophenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5R)-5-(3,4-dichlorophenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccc(Cl)c(Cl)c1.

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

The InChIKey is NRWNMUDAERHPCO-NPJIAGGLSA-N. The full InChI is InChI=1S/C28H25Cl2NO5/c1-17-4-3-5-18(14-17)16-36-21-9-6-19(7-10-21)26(32)24-25(20-8-11-22(29)23(30)15-20)31(12-13-35-2)28(34)27(24)33/h3-11,14-15,25,32H,12-13,16H2,1-2H3/b26-24+/t25-/m1/s1.

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

(4E,5R)-5-(3,4-dichlorophenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione has a molecular weight of 526.42 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-5-(3,4-dichlorophenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98351412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).