(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione

C25H28N2O6 — CID 108635438

About (4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione

(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (PubChem CID 108635438) has the molecular formula C25H28N2O6 and a molecular weight of 452.51 g/mol. Its IUPAC name is (4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
• PubChem CID: 108635438
• Molecular Formula: C25H28N2O6
• Molecular Weight: 452.51 g/mol
• Exact Mass: 452.19
• IUPAC Name: (4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(C2/C(=C(/O)c3ccc4c(c3)N(C)CCO4)C(=O)C(=O)N2CCOC)cc1
• InChI: InChI=1S/C25H28N2O6/c1-4-32-18-8-5-16(6-9-18)22-21(24(29)25(30)27(22)12-13-31-3)23(28)17-7-10-20-19(15-17)26(2)11-14-33-20/h5-10,15,22,28H,4,11-14H2,1-3H3/b23-21-
• InChIKey: IZIPYSSYQKWVDF-LNVKXUELSA-N
• XLogP: 2.98
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.51
LogP ≤ 5	2.98
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 (4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (CID 108635438) is (4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is CCOc1ccc(C2/C(=C(/O)c3ccc4c(c3)N(C)CCO4)C(=O)C(=O)N2CCOC)cc1.

What is the InChIKey of (4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?

The InChIKey is IZIPYSSYQKWVDF-LNVKXUELSA-N. The full InChI is InChI=1S/C25H28N2O6/c1-4-32-18-8-5-16(6-9-18)22-21(24(29)25(30)27(22)12-13-31-3)23(28)17-7-10-20-19(15-17)26(2)11-14-33-20/h5-10,15,22,28H,4,11-14H2,1-3H3/b23-21-.

What are the key properties of (4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?

(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione has a molecular weight of 452.51 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108635438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).