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

C33H28ClNO5 — CID 108667954

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

(4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108667954) has the molecular formula C33H28ClNO5 and a molecular weight of 554.04 g/mol. Its IUPAC name is (4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108667954
• Molecular Formula: C33H28ClNO5
• Molecular Weight: 554.04 g/mol
• Exact Mass: 553.17
• IUPAC Name: (4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccccc1C1/C(=C(\O)c2ccc(OCc3ccccc3)c(C)c2)C(=O)C(=O)N1c1ccc(C)c(Cl)c1
• InChI: InChI=1S/C33H28ClNO5/c1-20-13-15-24(18-26(20)34)35-30(25-11-7-8-12-28(25)39-3)29(32(37)33(35)38)31(36)23-14-16-27(21(2)17-23)40-19-22-9-5-4-6-10-22/h4-18,30,36H,19H2,1-3H3/b31-29+
• InChIKey: LMNIPGANHYOLDT-OWWNRXNESA-N
• XLogP: 7.17
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.04
LogP ≤ 5	7.17
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)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione (CID 108667954) is (4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione is COc1ccccc1C1/C(=C(\O)c2ccc(OCc3ccccc3)c(C)c2)C(=O)C(=O)N1c1ccc(C)c(Cl)c1.

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

The InChIKey is LMNIPGANHYOLDT-OWWNRXNESA-N. The full InChI is InChI=1S/C33H28ClNO5/c1-20-13-15-24(18-26(20)34)35-30(25-11-7-8-12-28(25)39-3)29(32(37)33(35)38)31(36)23-14-16-27(21(2)17-23)40-19-22-9-5-4-6-10-22/h4-18,30,36H,19H2,1-3H3/b31-29+.

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

(4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 554.04 g/mol, XLogP of 7.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108667954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).