(4E)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(2-propan-2-yloxyethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione

C28H34N2O8 — CID 108701825

About (4E)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(2-propan-2-yloxyethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(2-propan-2-yloxyethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108701825) has the molecular formula C28H34N2O8 and a molecular weight of 526.59 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(2-propan-2-yloxyethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(2-propan-2-yloxyethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108701825
• Molecular Formula: C28H34N2O8
• Molecular Weight: 526.59 g/mol
• Exact Mass: 526.23
• IUPAC Name: (4E)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(2-propan-2-yloxyethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1cc(C2/C(=C(\O)c3ccc4c(c3)N(C)CCO4)C(=O)C(=O)N2CCOC(C)C)cc(OC)c1OC
• InChI: InChI=1S/C28H34N2O8/c1-16(2)37-12-10-30-24(18-14-21(34-4)27(36-6)22(15-18)35-5)23(26(32)28(30)33)25(31)17-7-8-20-19(13-17)29(3)9-11-38-20/h7-8,13-16,24,31H,9-12H2,1-6H3/b25-23+
• InChIKey: ILHFWFLUKPKTOT-WJTDDFOZSA-N
• XLogP: 3.39
• TPSA: 107.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.59
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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]-1-(2-propan-2-yloxyethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(2-propan-2-yloxyethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (CID 108701825) is (4E)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(2-propan-2-yloxyethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(2-propan-2-yloxyethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is COc1cc(C2/C(=C(\O)c3ccc4c(c3)N(C)CCO4)C(=O)C(=O)N2CCOC(C)C)cc(OC)c1OC.

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

The InChIKey is ILHFWFLUKPKTOT-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H34N2O8/c1-16(2)37-12-10-30-24(18-14-21(34-4)27(36-6)22(15-18)35-5)23(26(32)28(30)33)25(31)17-7-8-20-19(13-17)29(3)9-11-38-20/h7-8,13-16,24,31H,9-12H2,1-6H3/b25-23+.

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

(4E)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(2-propan-2-yloxyethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 526.59 g/mol, XLogP of 3.39, 9 rotatable bonds, 1 hydrogen bond donors, and 9 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]-1-(2-propan-2-yloxyethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108701825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).