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

C28H28N2O7S — CID 108701738

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

(4E)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(thiophen-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108701738) has the molecular formula C28H28N2O7S and a molecular weight of 536.61 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(thiophen-2-ylmethyl)-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-(thiophen-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108701738
• Molecular Formula: C28H28N2O7S
• Molecular Weight: 536.61 g/mol
• Exact Mass: 536.16
• IUPAC Name: (4E)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(thiophen-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1cc(C2/C(=C(\O)c3ccc4c(c3)N(C)CCO4)C(=O)C(=O)N2Cc2cccs2)cc(OC)c1OC
• InChI: InChI=1S/C28H28N2O7S/c1-29-9-10-37-20-8-7-16(12-19(20)29)25(31)23-24(17-13-21(34-2)27(36-4)22(14-17)35-3)30(28(33)26(23)32)15-18-6-5-11-38-18/h5-8,11-14,24,31H,9-10,15H2,1-4H3/b25-23+
• InChIKey: RNXOOTZBUZVIQI-WJTDDFOZSA-N
• XLogP: 4.22
• TPSA: 97.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.61
LogP ≤ 5	4.22
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-(thiophen-2-ylmethyl)-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-(thiophen-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (CID 108701738) is (4E)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(thiophen-2-ylmethyl)-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-(thiophen-2-ylmethyl)-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-(thiophen-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is COc1cc(C2/C(=C(\O)c3ccc4c(c3)N(C)CCO4)C(=O)C(=O)N2Cc2cccs2)cc(OC)c1OC.

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

The InChIKey is RNXOOTZBUZVIQI-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H28N2O7S/c1-29-9-10-37-20-8-7-16(12-19(20)29)25(31)23-24(17-13-21(34-2)27(36-4)22(14-17)35-3)30(28(33)26(23)32)15-18-6-5-11-38-18/h5-8,11-14,24,31H,9-10,15H2,1-4H3/b25-23+.

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

(4E)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(thiophen-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 536.61 g/mol, XLogP of 4.22, 7 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-(thiophen-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108701738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).