(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione

C25H23N3O4 — CID 108634476

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

(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108634476) has the molecular formula C25H23N3O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 108634476
• Molecular Formula: C25H23N3O4
• Molecular Weight: 429.48 g/mol
• Exact Mass: 429.17
• IUPAC Name: (4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
• SMILES: CC(C)Oc1cccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccncc3)C2c2ccncc2)c1
• InChI: InChI=1S/C25H23N3O4/c1-16(2)32-20-5-3-4-19(14-20)23(29)21-22(18-8-12-27-13-9-18)28(25(31)24(21)30)15-17-6-10-26-11-7-17/h3-14,16,22,29H,15H2,1-2H3/b23-21-
• InChIKey: BBFBSZWXESUZMZ-LNVKXUELSA-N
• XLogP: 3.89
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.48
LogP ≤ 5	3.89
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-propan-2-yloxyphenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (CID 108634476) is (4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is CC(C)Oc1cccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccncc3)C2c2ccncc2)c1.

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

The InChIKey is BBFBSZWXESUZMZ-LNVKXUELSA-N. The full InChI is InChI=1S/C25H23N3O4/c1-16(2)32-20-5-3-4-19(14-20)23(29)21-22(18-8-12-27-13-9-18)28(25(31)24(21)30)15-17-6-10-26-11-7-17/h3-14,16,22,29H,15H2,1-2H3/b23-21-.

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

(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 429.48 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108634476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).