(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione

C25H29N3O5 — CID 108614747

About (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione

(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108614747) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108614747
• Molecular Formula: C25H29N3O5
• Molecular Weight: 451.52 g/mol
• Exact Mass: 451.21
• IUPAC Name: (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccccc1C1/C(=C(\O)c2ccc3c(c2)N(C)CCO3)C(=O)C(=O)N1CCN(C)C
• InChI: InChI=1S/C25H29N3O5/c1-26(2)11-12-28-22(17-7-5-6-8-19(17)32-4)21(24(30)25(28)31)23(29)16-9-10-20-18(15-16)27(3)13-14-33-20/h5-10,15,22,29H,11-14H2,1-4H3/b23-21+
• InChIKey: VZPQUXJHMGXVPF-XTQSDGFTSA-N
• XLogP: 2.51
• TPSA: 82.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.52
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	1
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 (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione (CID 108614747) is (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione is COc1ccccc1C1/C(=C(\O)c2ccc3c(c2)N(C)CCO3)C(=O)C(=O)N1CCN(C)C.

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

The InChIKey is VZPQUXJHMGXVPF-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H29N3O5/c1-26(2)11-12-28-22(17-7-5-6-8-19(17)32-4)21(24(30)25(28)31)23(29)16-9-10-20-18(15-16)27(3)13-14-33-20/h5-10,15,22,29H,11-14H2,1-4H3/b23-21+.

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

(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 451.52 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108614747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).