(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-[4-(3-methylphenoxy)phenyl]-5-thiophen-2-ylpyrrolidine-2,3-dione

C31H26N2O5S — CID 108722022

About (4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-[4-(3-methylphenoxy)phenyl]-5-thiophen-2-ylpyrrolidine-2,3-dione

(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-[4-(3-methylphenoxy)phenyl]-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108722022) has the molecular formula C31H26N2O5S and a molecular weight of 538.63 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-[4-(3-methylphenoxy)phenyl]-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-[4-(3-methylphenoxy)phenyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
• PubChem CID: 108722022
• Molecular Formula: C31H26N2O5S
• Molecular Weight: 538.63 g/mol
• Exact Mass: 538.16
• IUPAC Name: (4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-[4-(3-methylphenoxy)phenyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
• SMILES: Cc1cccc(Oc2ccc(N3C(=O)C(=O)/C(=C(\O)c4ccc5c(c4)N(C)CCO5)C3c3cccs3)cc2)c1
• InChI: InChI=1S/C31H26N2O5S/c1-19-5-3-6-23(17-19)38-22-11-9-21(10-12-22)33-28(26-7-4-16-39-26)27(30(35)31(33)36)29(34)20-8-13-25-24(18-20)32(2)14-15-37-25/h3-13,16-18,28,34H,14-15H2,1-2H3/b29-27-
• InChIKey: BECFPCUFFCAVRQ-OHYPFYFLSA-N
• XLogP: 6.30
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.63
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-[4-(3-methylphenoxy)phenyl]-5-thiophen-2-ylpyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-[4-(3-methylphenoxy)phenyl]-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108722022) is (4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-[4-(3-methylphenoxy)phenyl]-5-thiophen-2-ylpyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-[4-(3-methylphenoxy)phenyl]-5-thiophen-2-ylpyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-[4-(3-methylphenoxy)phenyl]-5-thiophen-2-ylpyrrolidine-2,3-dione is Cc1cccc(Oc2ccc(N3C(=O)C(=O)/C(=C(\O)c4ccc5c(c4)N(C)CCO5)C3c3cccs3)cc2)c1.

What is the InChIKey of (4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-[4-(3-methylphenoxy)phenyl]-5-thiophen-2-ylpyrrolidine-2,3-dione?

The InChIKey is BECFPCUFFCAVRQ-OHYPFYFLSA-N. The full InChI is InChI=1S/C31H26N2O5S/c1-19-5-3-6-23(17-19)38-22-11-9-21(10-12-22)33-28(26-7-4-16-39-26)27(30(35)31(33)36)29(34)20-8-13-25-24(18-20)32(2)14-15-37-25/h3-13,16-18,28,34H,14-15H2,1-2H3/b29-27-.

What are the key properties of (4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-[4-(3-methylphenoxy)phenyl]-5-thiophen-2-ylpyrrolidine-2,3-dione?

(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-[4-(3-methylphenoxy)phenyl]-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 538.63 g/mol, XLogP of 6.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-[4-(3-methylphenoxy)phenyl]-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108722022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).