(4E)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-phenoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione

C33H31NO5S — CID 108711582

About (4E)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-phenoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione

(4E)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-phenoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108711582) has the molecular formula C33H31NO5S and a molecular weight of 553.68 g/mol. Its IUPAC name is (4E)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-phenoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-phenoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 108711582
• Molecular Formula: C33H31NO5S
• Molecular Weight: 553.68 g/mol
• Exact Mass: 553.19
• IUPAC Name: (4E)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-phenoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
• SMILES: Cc1cc(/C(O)=C2\C(=O)C(=O)N(Cc3cccs3)C2c2cccc(Oc3ccccc3)c2)ccc1OCC(C)C
• InChI: InChI=1S/C33H31NO5S/c1-21(2)20-38-28-15-14-24(17-22(28)3)31(35)29-30(34(33(37)32(29)36)19-27-13-8-16-40-27)23-9-7-12-26(18-23)39-25-10-5-4-6-11-25/h4-18,21,30,35H,19-20H2,1-3H3/b31-29+
• InChIKey: UFTXHKRJVGCNSI-OWWNRXNESA-N
• XLogP: 7.51
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.68
LogP ≤ 5	7.51
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)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-phenoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-phenoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione (CID 108711582) is (4E)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-phenoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-phenoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-phenoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione is Cc1cc(/C(O)=C2\C(=O)C(=O)N(Cc3cccs3)C2c2cccc(Oc3ccccc3)c2)ccc1OCC(C)C.

What is the InChIKey of (4E)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-phenoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?

The InChIKey is UFTXHKRJVGCNSI-OWWNRXNESA-N. The full InChI is InChI=1S/C33H31NO5S/c1-21(2)20-38-28-15-14-24(17-22(28)3)31(35)29-30(34(33(37)32(29)36)19-27-13-8-16-40-27)23-9-7-12-26(18-23)39-25-10-5-4-6-11-25/h4-18,21,30,35H,19-20H2,1-3H3/b31-29+.

What are the key properties of (4E)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-phenoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?

(4E)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-phenoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 553.68 g/mol, XLogP of 7.51, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-phenoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108711582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).