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

C30H29Cl2NO5 — CID 108720348

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

(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 108720348) has the molecular formula C30H29Cl2NO5 and a molecular weight of 554.47 g/mol. Its IUPAC name is (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108720348
• Molecular Formula: C30H29Cl2NO5
• Molecular Weight: 554.47 g/mol
• Exact Mass: 553.14
• IUPAC Name: (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
• SMILES: COc1c(Cl)cc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(c2ccc(C(C)C)cc2)C1c1ccc(OC(C)C)cc1
• InChI: InChI=1S/C30H29Cl2NO5/c1-16(2)18-6-10-21(11-7-18)33-26(19-8-12-22(13-9-19)38-17(3)4)25(28(35)30(33)36)27(34)23-14-20(31)15-24(32)29(23)37-5/h6-17,26,34H,1-5H3/b27-25+
• InChIKey: YJJDTTOBUSSAEY-IMVLJIQESA-N
• XLogP: 7.54
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.47
LogP ≤ 5	7.54
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)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (CID 108720348) is (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is COc1c(Cl)cc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(c2ccc(C(C)C)cc2)C1c1ccc(OC(C)C)cc1.

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

The InChIKey is YJJDTTOBUSSAEY-IMVLJIQESA-N. The full InChI is InChI=1S/C30H29Cl2NO5/c1-16(2)18-6-10-21(11-7-18)33-26(19-8-12-22(13-9-19)38-17(3)4)25(28(35)30(33)36)27(34)23-14-20(31)15-24(32)29(23)37-5/h6-17,26,34H,1-5H3/b27-25+.

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

(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 554.47 g/mol, XLogP of 7.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108720348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).