(4E)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione

C29H22ClNO4 — CID 108684792

About (4E)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione

(4E)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108684792) has the molecular formula C29H22ClNO4 and a molecular weight of 483.95 g/mol. Its IUPAC name is (4E)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108684792
• Molecular Formula: C29H22ClNO4
• Molecular Weight: 483.95 g/mol
• Exact Mass: 483.12
• IUPAC Name: (4E)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc4ccccc4c3)C2c2ccccc2C)cc1Cl
• InChI: InChI=1S/C29H22ClNO4/c1-17-7-3-6-10-22(17)26-25(27(32)20-12-11-18-8-4-5-9-19(18)15-20)28(33)29(34)31(26)21-13-14-24(35-2)23(30)16-21/h3-16,26,32H,1-2H3/b27-25+
• InChIKey: PQKWLXUMAIPEGO-IMVLJIQESA-N
• XLogP: 6.44
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.95
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione (CID 108684792) is (4E)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione is COc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc4ccccc4c3)C2c2ccccc2C)cc1Cl.

What is the InChIKey of (4E)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione?

The InChIKey is PQKWLXUMAIPEGO-IMVLJIQESA-N. The full InChI is InChI=1S/C29H22ClNO4/c1-17-7-3-6-10-22(17)26-25(27(32)20-12-11-18-8-4-5-9-19(18)15-20)28(33)29(34)31(26)21-13-14-24(35-2)23(30)16-21/h3-16,26,32H,1-2H3/b27-25+.

What are the key properties of (4E)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione?

(4E)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 483.95 g/mol, XLogP of 6.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108684792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).