(4Z)-5-(4-chlorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione

C28H26ClNO5 — CID 108694779

About (4Z)-5-(4-chlorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione

(4Z)-5-(4-chlorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione (PubChem CID 108694779) has the molecular formula C28H26ClNO5 and a molecular weight of 491.97 g/mol. Its IUPAC name is (4Z)-5-(4-chlorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-(4-chlorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione
• PubChem CID: 108694779
• Molecular Formula: C28H26ClNO5
• Molecular Weight: 491.97 g/mol
• Exact Mass: 491.15
• IUPAC Name: (4Z)-5-(4-chlorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione
• SMILES: COc1ccc(CN2C(=O)C(=O)/C(=C(\O)c3cccc(OC(C)C)c3)C2c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C28H26ClNO5/c1-17(2)35-23-6-4-5-20(15-23)26(31)24-25(19-9-11-21(29)12-10-19)30(28(33)27(24)32)16-18-7-13-22(34-3)14-8-18/h4-15,17,25,31H,16H2,1-3H3/b26-24-
• InChIKey: PFCCHKFYHQLMTF-LCUIJRPUSA-N
• XLogP: 5.76
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.97
LogP ≤ 5	5.76
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 (4Z)-5-(4-chlorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-(4-chlorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione (CID 108694779) is (4Z)-5-(4-chlorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-5-(4-chlorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-5-(4-chlorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione is COc1ccc(CN2C(=O)C(=O)/C(=C(\O)c3cccc(OC(C)C)c3)C2c2ccc(Cl)cc2)cc1.

What is the InChIKey of (4Z)-5-(4-chlorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione?

The InChIKey is PFCCHKFYHQLMTF-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H26ClNO5/c1-17(2)35-23-6-4-5-20(15-23)26(31)24-25(19-9-11-21(29)12-10-19)30(28(33)27(24)32)16-18-7-13-22(34-3)14-8-18/h4-15,17,25,31H,16H2,1-3H3/b26-24-.

What are the key properties of (4Z)-5-(4-chlorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione?

(4Z)-5-(4-chlorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione has a molecular weight of 491.97 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-(4-chlorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108694779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).