4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione

C34H34N2O6S — CID 4698091

About 4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione

4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 4698091) has the molecular formula C34H34N2O6S and a molecular weight of 598.72 g/mol. Its IUPAC name is 4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 4698091
• Molecular Formula: C34H34N2O6S
• Molecular Weight: 598.72 g/mol
• Exact Mass: 598.21
• IUPAC Name: 4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: CCCCCOc1ccc(C2C(=C(O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2c2nccs2)cc1OC
• InChI: InChI=1S/C34H34N2O6S/c1-4-5-6-17-41-27-15-12-25(20-28(27)40-3)30-29(32(38)33(39)36(30)34-35-16-18-43-34)31(37)24-10-13-26(14-11-24)42-21-23-9-7-8-22(2)19-23/h7-16,18-20,30,37H,4-6,17,21H2,1-3H3
• InChIKey: GIZKEEIKCICDHR-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 98.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.72
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of 4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (CID 4698091) is 4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.

What is the SMILES notation for 4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?

The canonical SMILES for 4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is CCCCCOc1ccc(C2C(=C(O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2c2nccs2)cc1OC.

What is the InChIKey of 4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?

The InChIKey is GIZKEEIKCICDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N2O6S/c1-4-5-6-17-41-27-15-12-25(20-28(27)40-3)30-29(32(38)33(39)36(30)34-35-16-18-43-34)31(37)24-10-13-26(14-11-24)42-21-23-9-7-8-22(2)19-23/h7-16,18-20,30,37H,4-6,17,21H2,1-3H3.

What are the key properties of 4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?

4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 598.72 g/mol, XLogP of 7.23, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4698091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).