(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[(3-propan-2-yloxyphenyl)methyl]pyrrolidine-2,3-dione

C30H29Cl2NO7 — CID 108699985

About (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[(3-propan-2-yloxyphenyl)methyl]pyrrolidine-2,3-dione

(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[(3-propan-2-yloxyphenyl)methyl]pyrrolidine-2,3-dione (PubChem CID 108699985) has the molecular formula C30H29Cl2NO7 and a molecular weight of 586.47 g/mol. Its IUPAC name is (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[(3-propan-2-yloxyphenyl)methyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[(3-propan-2-yloxyphenyl)methyl]pyrrolidine-2,3-dione
• PubChem CID: 108699985
• Molecular Formula: C30H29Cl2NO7
• Molecular Weight: 586.47 g/mol
• Exact Mass: 585.13
• IUPAC Name: (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[(3-propan-2-yloxyphenyl)methyl]pyrrolidine-2,3-dione
• SMILES: COc1cccc(C2/C(=C(\O)c3cc(Cl)c(OC)c(Cl)c3OC)C(=O)C(=O)N2Cc2cccc(OC(C)C)c2)c1
• InChI: InChI=1S/C30H29Cl2NO7/c1-16(2)40-20-11-6-8-17(12-20)15-33-25(18-9-7-10-19(13-18)37-3)23(27(35)30(33)36)26(34)21-14-22(31)29(39-5)24(32)28(21)38-4/h6-14,16,25,34H,15H2,1-5H3/b26-23+
• InChIKey: OMGRATDNNYJXFR-WNAAXNPUSA-N
• XLogP: 6.43
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.47
LogP ≤ 5	6.43
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-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[(3-propan-2-yloxyphenyl)methyl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[(3-propan-2-yloxyphenyl)methyl]pyrrolidine-2,3-dione (CID 108699985) is (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[(3-propan-2-yloxyphenyl)methyl]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[(3-propan-2-yloxyphenyl)methyl]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[(3-propan-2-yloxyphenyl)methyl]pyrrolidine-2,3-dione is COc1cccc(C2/C(=C(\O)c3cc(Cl)c(OC)c(Cl)c3OC)C(=O)C(=O)N2Cc2cccc(OC(C)C)c2)c1.

What is the InChIKey of (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[(3-propan-2-yloxyphenyl)methyl]pyrrolidine-2,3-dione?

The InChIKey is OMGRATDNNYJXFR-WNAAXNPUSA-N. The full InChI is InChI=1S/C30H29Cl2NO7/c1-16(2)40-20-11-6-8-17(12-20)15-33-25(18-9-7-10-19(13-18)37-3)23(27(35)30(33)36)26(34)21-14-22(31)29(39-5)24(32)28(21)38-4/h6-14,16,25,34H,15H2,1-5H3/b26-23+.

What are the key properties of (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[(3-propan-2-yloxyphenyl)methyl]pyrrolidine-2,3-dione?

(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[(3-propan-2-yloxyphenyl)methyl]pyrrolidine-2,3-dione has a molecular weight of 586.47 g/mol, XLogP of 6.43, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[(3-propan-2-yloxyphenyl)methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108699985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).