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

C27H25BrN2O6 — CID 3347590

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

5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 3347590) has the molecular formula C27H25BrN2O6 and a molecular weight of 553.41 g/mol. Its IUPAC name is 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 3347590
• Molecular Formula: C27H25BrN2O6
• Molecular Weight: 553.41 g/mol
• Exact Mass: 552.09
• IUPAC Name: 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
• SMILES: CCCOc1cccc(C(O)=C2C(=O)C(=O)N(Cc3ccncc3)C2c2cc(Br)c(O)c(OC)c2)c1
• InChI: InChI=1S/C27H25BrN2O6/c1-3-11-36-19-6-4-5-17(12-19)24(31)22-23(18-13-20(28)25(32)21(14-18)35-2)30(27(34)26(22)33)15-16-7-9-29-10-8-16/h4-10,12-14,23,31-32H,3,11,15H2,1-2H3
• InChIKey: AKUUTDIAZPZDOJ-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 109.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.41
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (CID 3347590) is 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is CCCOc1cccc(C(O)=C2C(=O)C(=O)N(Cc3ccncc3)C2c2cc(Br)c(O)c(OC)c2)c1.

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

The InChIKey is AKUUTDIAZPZDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrN2O6/c1-3-11-36-19-6-4-5-17(12-19)24(31)22-23(18-13-20(28)25(32)21(14-18)35-2)30(27(34)26(22)33)15-16-7-9-29-10-8-16/h4-10,12-14,23,31-32H,3,11,15H2,1-2H3.

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

5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 553.41 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3347590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).