(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-pyridin-2-ylpyrrolidine-2,3-dione

C28H21ClN2O4 — CID 108589928

About (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-pyridin-2-ylpyrrolidine-2,3-dione

(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108589928) has the molecular formula C28H21ClN2O4 and a molecular weight of 484.94 g/mol. Its IUPAC name is (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-pyridin-2-ylpyrrolidine-2,3-dione
• PubChem CID: 108589928
• Molecular Formula: C28H21ClN2O4
• Molecular Weight: 484.94 g/mol
• Exact Mass: 484.12
• IUPAC Name: (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-pyridin-2-ylpyrrolidine-2,3-dione
• SMILES: COc1c(Cl)cc(C)cc1/C(O)=C1\C(=O)C(=O)N(c2cccc3ccccc23)C1c1ccccn1
• InChI: InChI=1S/C28H21ClN2O4/c1-16-14-19(27(35-2)20(29)15-16)25(32)23-24(21-11-5-6-13-30-21)31(28(34)26(23)33)22-12-7-9-17-8-3-4-10-18(17)22/h3-15,24,32H,1-2H3/b25-23+
• InChIKey: UDBYSORHXBKGKD-WJTDDFOZSA-N
• XLogP: 5.83
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.94
LogP ≤ 5	5.83
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-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-pyridin-2-ylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108589928) is (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-pyridin-2-ylpyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-pyridin-2-ylpyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-pyridin-2-ylpyrrolidine-2,3-dione is COc1c(Cl)cc(C)cc1/C(O)=C1\C(=O)C(=O)N(c2cccc3ccccc23)C1c1ccccn1.

What is the InChIKey of (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-pyridin-2-ylpyrrolidine-2,3-dione?

The InChIKey is UDBYSORHXBKGKD-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H21ClN2O4/c1-16-14-19(27(35-2)20(29)15-16)25(32)23-24(21-11-5-6-13-30-21)31(28(34)26(23)33)22-12-7-9-17-8-3-4-10-18(17)22/h3-15,24,32H,1-2H3/b25-23+.

What are the key properties of (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-pyridin-2-ylpyrrolidine-2,3-dione?

(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 484.94 g/mol, XLogP of 5.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108589928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).