(4Z)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-phenoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione

C30H24N2O5 — CID 108712363

About (4Z)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-phenoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione

(4Z)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-phenoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108712363) has the molecular formula C30H24N2O5 and a molecular weight of 492.53 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-phenoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-phenoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 108712363
• Molecular Formula: C30H24N2O5
• Molecular Weight: 492.53 g/mol
• Exact Mass: 492.17
• IUPAC Name: (4Z)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-phenoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
• SMILES: COc1ccccc1/C(O)=C1/C(=O)C(=O)N(Cc2ccncc2)C1c1cccc(Oc2ccccc2)c1
• InChI: InChI=1S/C30H24N2O5/c1-36-25-13-6-5-12-24(25)28(33)26-27(32(30(35)29(26)34)19-20-14-16-31-17-15-20)21-8-7-11-23(18-21)37-22-9-3-2-4-10-22/h2-18,27,33H,19H2,1H3/b28-26-
• InChIKey: DASXFCSWXXEJCY-SGEDCAFJSA-N
• XLogP: 5.50
• TPSA: 88.96 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	492.53
LogP ≤ 5	5.50
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-(2-methoxyphenyl)methylidene]-5-(3-phenoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-phenoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (CID 108712363) is (4Z)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-phenoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-phenoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is COc1ccccc1/C(O)=C1/C(=O)C(=O)N(Cc2ccncc2)C1c1cccc(Oc2ccccc2)c1.

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

The InChIKey is DASXFCSWXXEJCY-SGEDCAFJSA-N. The full InChI is InChI=1S/C30H24N2O5/c1-36-25-13-6-5-12-24(25)28(33)26-27(32(30(35)29(26)34)19-20-14-16-31-17-15-20)21-8-7-11-23(18-21)37-22-9-3-2-4-10-22/h2-18,27,33H,19H2,1H3/b28-26-.

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

(4Z)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-phenoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 492.53 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-phenoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108712363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).