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

C29H22N2O4 — CID 108589916

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

(4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-naphthalen-1-yl-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108589916) has the molecular formula C29H22N2O4 and a molecular weight of 462.51 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-naphthalen-1-yl-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-naphthalen-1-yl-5-pyridin-2-ylpyrrolidine-2,3-dione
• PubChem CID: 108589916
• Molecular Formula: C29H22N2O4
• Molecular Weight: 462.51 g/mol
• Exact Mass: 462.16
• IUPAC Name: (4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-naphthalen-1-yl-5-pyridin-2-ylpyrrolidine-2,3-dione
• SMILES: CC1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4cccc5ccccc45)C3c3ccccn3)ccc2O1
• InChI: InChI=1S/C29H22N2O4/c1-17-15-20-16-19(12-13-24(20)35-17)27(32)25-26(22-10-4-5-14-30-22)31(29(34)28(25)33)23-11-6-8-18-7-2-3-9-21(18)23/h2-14,16-17,26,32H,15H2,1H3/b27-25+
• InChIKey: ILGKAIKQPQIXHC-IMVLJIQESA-N
• XLogP: 5.18
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.51
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 (4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-naphthalen-1-yl-5-pyridin-2-ylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-naphthalen-1-yl-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108589916) is (4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-naphthalen-1-yl-5-pyridin-2-ylpyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-naphthalen-1-yl-5-pyridin-2-ylpyrrolidine-2,3-dione is CC1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4cccc5ccccc45)C3c3ccccn3)ccc2O1.

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

The InChIKey is ILGKAIKQPQIXHC-IMVLJIQESA-N. The full InChI is InChI=1S/C29H22N2O4/c1-17-15-20-16-19(12-13-24(20)35-17)27(32)25-26(22-10-4-5-14-30-22)31(29(34)28(25)33)23-11-6-8-18-7-2-3-9-21(18)23/h2-14,16-17,26,32H,15H2,1H3/b27-25+.

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

(4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-naphthalen-1-yl-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 462.51 g/mol, XLogP of 5.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-naphthalen-1-yl-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108589916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).