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

C27H32N2O5 — CID 108620695

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

(4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (PubChem CID 108620695) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is (4Z)-5-(4-tert-butylphenyl)-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-tert-butylphenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
• PubChem CID: 108620695
• Molecular Formula: C27H32N2O5
• Molecular Weight: 464.56 g/mol
• Exact Mass: 464.23
• IUPAC Name: (4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
• SMILES: COCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)N(C)CCO3)C1c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C27H32N2O5/c1-27(2,3)19-9-6-17(7-10-19)23-22(25(31)26(32)29(23)13-14-33-5)24(30)18-8-11-21-20(16-18)28(4)12-15-34-21/h6-11,16,23,30H,12-15H2,1-5H3/b24-22-
• InChIKey: NSAWLSKPRJZKFE-GYHWCHFESA-N
• XLogP: 3.88
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.56
LogP ≤ 5	3.88
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 (4Z)-5-(4-tert-butylphenyl)-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-tert-butylphenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (CID 108620695) is (4Z)-5-(4-tert-butylphenyl)-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-tert-butylphenyl)-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-tert-butylphenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is COCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)N(C)CCO3)C1c1ccc(C(C)(C)C)cc1.

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

The InChIKey is NSAWLSKPRJZKFE-GYHWCHFESA-N. The full InChI is InChI=1S/C27H32N2O5/c1-27(2,3)19-9-6-17(7-10-19)23-22(25(31)26(32)29(23)13-14-33-5)24(30)18-8-11-21-20(16-18)28(4)12-15-34-21/h6-11,16,23,30H,12-15H2,1-5H3/b24-22-.

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

(4Z)-5-(4-tert-butylphenyl)-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 464.56 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-(4-tert-butylphenyl)-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 108620695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).