(4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione

C28H29NO5 — CID 108658716

About (4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione

(4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione (PubChem CID 108658716) has the molecular formula C28H29NO5 and a molecular weight of 459.54 g/mol. Its IUPAC name is (4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 108658716
• Molecular Formula: C28H29NO5
• Molecular Weight: 459.54 g/mol
• Exact Mass: 459.20
• IUPAC Name: (4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
• SMILES: CCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3cc(C)ccc3C)C2c2ccc(C)o2)cc1C
• InChI: InChI=1S/C28H29NO5/c1-6-13-33-22-12-10-20(15-18(22)4)26(30)24-25(23-11-9-19(5)34-23)29(28(32)27(24)31)21-14-16(2)7-8-17(21)3/h7-12,14-15,25,30H,6,13H2,1-5H3/b26-24-
• InChIKey: ZXRWTLYNBDMIQQ-LCUIJRPUSA-N
• XLogP: 5.93
• TPSA: 79.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.54
LogP ≤ 5	5.93
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 (4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione (CID 108658716) is (4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione is CCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3cc(C)ccc3C)C2c2ccc(C)o2)cc1C.

What is the InChIKey of (4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?

The InChIKey is ZXRWTLYNBDMIQQ-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H29NO5/c1-6-13-33-22-12-10-20(15-18(22)4)26(30)24-25(23-11-9-19(5)34-23)29(28(32)27(24)31)21-14-16(2)7-8-17(21)3/h7-12,14-15,25,30H,6,13H2,1-5H3/b26-24-.

What are the key properties of (4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?

(4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione has a molecular weight of 459.54 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108658716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).