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

C29H28N2O5 — CID 108606202

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

(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108606202) has the molecular formula C29H28N2O5 and a molecular weight of 484.55 g/mol. Its IUPAC name is (4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108606202
• Molecular Formula: C29H28N2O5
• Molecular Weight: 484.55 g/mol
• Exact Mass: 484.20
• IUPAC Name: (4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)N(C)CCO4)C2c2ccccc2C)c1
• InChI: InChI=1S/C29H28N2O5/c1-4-35-21-10-7-9-20(17-21)31-26(22-11-6-5-8-18(22)2)25(28(33)29(31)34)27(32)19-12-13-24-23(16-19)30(3)14-15-36-24/h5-13,16-17,26,32H,4,14-15H2,1-3H3/b27-25+
• InChIKey: FOXQAOJYIJSGGX-IMVLJIQESA-N
• XLogP: 4.85
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.55
LogP ≤ 5	4.85
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 (4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione (CID 108606202) is (4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione is CCOc1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)N(C)CCO4)C2c2ccccc2C)c1.

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

The InChIKey is FOXQAOJYIJSGGX-IMVLJIQESA-N. The full InChI is InChI=1S/C29H28N2O5/c1-4-35-21-10-7-9-20(17-21)31-26(22-11-6-5-8-18(22)2)25(28(33)29(31)34)27(32)19-12-13-24-23(16-19)30(3)14-15-36-24/h5-13,16-17,26,32H,4,14-15H2,1-3H3/b27-25+.

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

(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 484.55 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108606202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).