(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione

C27H35NO5S — CID 108610901

About (4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione

(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione (PubChem CID 108610901) has the molecular formula C27H35NO5S and a molecular weight of 485.65 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
• PubChem CID: 108610901
• Molecular Formula: C27H35NO5S
• Molecular Weight: 485.65 g/mol
• Exact Mass: 485.22
• IUPAC Name: (4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
• SMILES: CCCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCOC(C)C)C2c2sccc2C)cc1
• InChI: InChI=1S/C27H35NO5S/c1-5-6-7-15-33-21-11-9-20(10-12-21)24(29)22-23(26-19(4)13-17-34-26)28(27(31)25(22)30)14-8-16-32-18(2)3/h9-13,17-18,23,29H,5-8,14-16H2,1-4H3/b24-22-
• InChIKey: TWBXWIJZVAWPHO-GYHWCHFESA-N
• XLogP: 5.86
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.65
LogP ≤ 5	5.86
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': '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 (4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione (CID 108610901) is (4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione is CCCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCOC(C)C)C2c2sccc2C)cc1.

What is the InChIKey of (4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione?

The InChIKey is TWBXWIJZVAWPHO-GYHWCHFESA-N. The full InChI is InChI=1S/C27H35NO5S/c1-5-6-7-15-33-21-11-9-20(10-12-21)24(29)22-23(26-19(4)13-17-34-26)28(27(31)25(22)30)14-8-16-32-18(2)3/h9-13,17-18,23,29H,5-8,14-16H2,1-4H3/b24-22-.

What are the key properties of (4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione?

(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione has a molecular weight of 485.65 g/mol, XLogP of 5.86, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108610901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).