(4E)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(2-methylphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione

C27H25N3O4 — CID 108651505

About (4E)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(2-methylphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione

(4E)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(2-methylphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108651505) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(2-methylphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(2-methylphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 108651505
• Molecular Formula: C27H25N3O4
• Molecular Weight: 455.51 g/mol
• Exact Mass: 455.18
• IUPAC Name: (4E)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(2-methylphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
• SMILES: Cc1ccccc1C1/C(=C(\O)c2ccc3c(c2)N(C)CCO3)C(=O)C(=O)N1Cc1ccccn1
• InChI: InChI=1S/C27H25N3O4/c1-17-7-3-4-9-20(17)24-23(26(32)27(33)30(24)16-19-8-5-6-12-28-19)25(31)18-10-11-22-21(15-18)29(2)13-14-34-22/h3-12,15,24,31H,13-14,16H2,1-2H3/b25-23+
• InChIKey: GJBTUPCRYFTEHL-WJTDDFOZSA-N
• XLogP: 3.84
• TPSA: 82.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.51
LogP ≤ 5	3.84
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 (4E)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(2-methylphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(2-methylphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione (CID 108651505) is (4E)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(2-methylphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(2-methylphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(2-methylphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione is Cc1ccccc1C1/C(=C(\O)c2ccc3c(c2)N(C)CCO3)C(=O)C(=O)N1Cc1ccccn1.

What is the InChIKey of (4E)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(2-methylphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?

The InChIKey is GJBTUPCRYFTEHL-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H25N3O4/c1-17-7-3-4-9-20(17)24-23(26(32)27(33)30(24)16-19-8-5-6-12-28-19)25(31)18-10-11-22-21(15-18)29(2)13-14-34-22/h3-12,15,24,31H,13-14,16H2,1-2H3/b25-23+.

What are the key properties of (4E)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(2-methylphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?

(4E)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(2-methylphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 455.51 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(2-methylphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108651505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).