(4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[4-(3-methylphenoxy)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione

C32H26N2O5 — CID 108724455

About (4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[4-(3-methylphenoxy)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione

(4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[4-(3-methylphenoxy)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108724455) has the molecular formula C32H26N2O5 and a molecular weight of 518.57 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[4-(3-methylphenoxy)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[4-(3-methylphenoxy)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
• PubChem CID: 108724455
• Molecular Formula: C32H26N2O5
• Molecular Weight: 518.57 g/mol
• Exact Mass: 518.18
• IUPAC Name: (4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[4-(3-methylphenoxy)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
• SMILES: Cc1cccc(Oc2ccc(N3C(=O)C(=O)/C(=C(\O)c4ccc5c(c4)CC(C)O5)C3c3cccnc3)cc2)c1
• InChI: InChI=1S/C32H26N2O5/c1-19-5-3-7-26(15-19)39-25-11-9-24(10-12-25)34-29(22-6-4-14-33-18-22)28(31(36)32(34)37)30(35)21-8-13-27-23(17-21)16-20(2)38-27/h3-15,17-18,20,29,35H,16H2,1-2H3/b30-28-
• InChIKey: REHGAJKONBWYHV-HYOGKJQXSA-N
• XLogP: 6.13
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.57
LogP ≤ 5	6.13
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-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[4-(3-methylphenoxy)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[4-(3-methylphenoxy)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108724455) is (4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[4-(3-methylphenoxy)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[4-(3-methylphenoxy)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[4-(3-methylphenoxy)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione is Cc1cccc(Oc2ccc(N3C(=O)C(=O)/C(=C(\O)c4ccc5c(c4)CC(C)O5)C3c3cccnc3)cc2)c1.

What is the InChIKey of (4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[4-(3-methylphenoxy)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione?

The InChIKey is REHGAJKONBWYHV-HYOGKJQXSA-N. The full InChI is InChI=1S/C32H26N2O5/c1-19-5-3-7-26(15-19)39-25-11-9-24(10-12-25)34-29(22-6-4-14-33-18-22)28(31(36)32(34)37)30(35)21-8-13-27-23(17-21)16-20(2)38-27/h3-15,17-18,20,29,35H,16H2,1-2H3/b30-28-.

What are the key properties of (4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[4-(3-methylphenoxy)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione?

(4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[4-(3-methylphenoxy)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 518.57 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[4-(3-methylphenoxy)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108724455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).