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

C26H28N2O5 — CID 108648118

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

(4Z)-1-cyclohexyl-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108648118) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is (4Z)-1-cyclohexyl-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-cyclohexyl-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108648118
• Molecular Formula: C26H28N2O5
• Molecular Weight: 448.52 g/mol
• Exact Mass: 448.20
• IUPAC Name: (4Z)-1-cyclohexyl-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
• SMILES: CN1CCOc2ccc(/C(O)=C3/C(=O)C(=O)N(C4CCCCC4)C3c3cccc(O)c3)cc21
• InChI: InChI=1S/C26H28N2O5/c1-27-12-13-33-21-11-10-17(15-20(21)27)24(30)22-23(16-6-5-9-19(29)14-16)28(26(32)25(22)31)18-7-3-2-4-8-18/h5-6,9-11,14-15,18,23,29-30H,2-4,7-8,12-13H2,1H3/b24-22-
• InChIKey: AHDLIKRODZYBHH-GYHWCHFESA-N
• XLogP: 3.98
• TPSA: 90.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.52
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
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)-1-cyclohexyl-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-cyclohexyl-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108648118) is (4Z)-1-cyclohexyl-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-1-cyclohexyl-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione is CN1CCOc2ccc(/C(O)=C3/C(=O)C(=O)N(C4CCCCC4)C3c3cccc(O)c3)cc21.

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

The InChIKey is AHDLIKRODZYBHH-GYHWCHFESA-N. The full InChI is InChI=1S/C26H28N2O5/c1-27-12-13-33-21-11-10-17(15-20(21)27)24(30)22-23(16-6-5-9-19(29)14-16)28(26(32)25(22)31)18-7-3-2-4-8-18/h5-6,9-11,14-15,18,23,29-30H,2-4,7-8,12-13H2,1H3/b24-22-.

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

(4Z)-1-cyclohexyl-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 448.52 g/mol, XLogP of 3.98, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-cyclohexyl-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108648118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).