(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione

C30H26N2O5 — CID 108660168

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

(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108660168) has the molecular formula C30H26N2O5 and a molecular weight of 494.55 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 108660168
• Molecular Formula: C30H26N2O5
• Molecular Weight: 494.55 g/mol
• Exact Mass: 494.18
• IUPAC Name: (4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
• SMILES: Cc1ccc(C2/C(=C(/O)c3ccc(OCc4ccccc4)c(C)c3)C(=O)C(=O)N2Cc2ccncc2)o1
• InChI: InChI=1S/C30H26N2O5/c1-19-16-23(9-11-24(19)36-18-22-6-4-3-5-7-22)28(33)26-27(25-10-8-20(2)37-25)32(30(35)29(26)34)17-21-12-14-31-15-13-21/h3-16,27,33H,17-18H2,1-2H3/b28-26-
• InChIKey: WJFNQLKHFMSYQX-SGEDCAFJSA-N
• XLogP: 5.49
• TPSA: 92.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.55
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (CID 108660168) is (4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is Cc1ccc(C2/C(=C(/O)c3ccc(OCc4ccccc4)c(C)c3)C(=O)C(=O)N2Cc2ccncc2)o1.

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

The InChIKey is WJFNQLKHFMSYQX-SGEDCAFJSA-N. The full InChI is InChI=1S/C30H26N2O5/c1-19-16-23(9-11-24(19)36-18-22-6-4-3-5-7-22)28(33)26-27(25-10-8-20(2)37-25)32(30(35)29(26)34)17-21-12-14-31-15-13-21/h3-16,27,33H,17-18H2,1-2H3/b28-26-.

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

(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 494.55 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108660168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).