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

C27H27NO5 — CID 108658660

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

(4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione (PubChem CID 108658660) has the molecular formula C27H27NO5 and a molecular weight of 445.52 g/mol. Its IUPAC name is (4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 108658660
• Molecular Formula: C27H27NO5
• Molecular Weight: 445.52 g/mol
• Exact Mass: 445.19
• IUPAC Name: (4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
• SMILES: CCCOc1cccc(/C(O)=C2/C(=O)C(=O)N(c3cc(C)ccc3C)C2c2ccc(C)o2)c1
• InChI: InChI=1S/C27H27NO5/c1-5-13-32-20-8-6-7-19(15-20)25(29)23-24(22-12-11-18(4)33-22)28(27(31)26(23)30)21-14-16(2)9-10-17(21)3/h6-12,14-15,24,29H,5,13H2,1-4H3/b25-23-
• InChIKey: QHBNGKGZQGVBDU-BZZOAKBMSA-N
• XLogP: 5.62
• TPSA: 79.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.52
LogP ≤ 5	5.62
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-propoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione (CID 108658660) is (4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy-(3-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-propoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione is CCCOc1cccc(/C(O)=C2/C(=O)C(=O)N(c3cc(C)ccc3C)C2c2ccc(C)o2)c1.

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

The InChIKey is QHBNGKGZQGVBDU-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H27NO5/c1-5-13-32-20-8-6-7-19(15-20)25(29)23-24(22-12-11-18(4)33-22)28(27(31)26(23)30)21-14-16(2)9-10-17(21)3/h6-12,14-15,24,29H,5,13H2,1-4H3/b25-23-.

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

(4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione has a molecular weight of 445.52 g/mol, XLogP of 5.62, 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-propoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108658660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).