2-[(3Z)-6-fluoro-3-[(4-hydroxy-3-methoxy-5-propylphenyl)methylidene]-2-methylinden-1-yl]-N-(pyridin-2-ylmethyl)acetamide

C29H29FN2O3 — CID 121424101

About 2-[(3Z)-6-fluoro-3-[(4-hydroxy-3-methoxy-5-propylphenyl)methylidene]-2-methylinden-1-yl]-N-(pyridin-2-ylmethyl)acetamide

2-[(3Z)-6-fluoro-3-[(4-hydroxy-3-methoxy-5-propylphenyl)methylidene]-2-methylinden-1-yl]-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 121424101) has the molecular formula C29H29FN2O3 and a molecular weight of 472.56 g/mol. Its IUPAC name is 2-[(3Z)-6-fluoro-3-[(4-hydroxy-3-methoxy-5-propylphenyl)methylidene]-2-methylinden-1-yl]-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3Z)-6-fluoro-3-[(4-hydroxy-3-methoxy-5-propylphenyl)methylidene]-2-methylinden-1-yl]-N-(pyridin-2-ylmethyl)acetamide
• PubChem CID: 121424101
• Molecular Formula: C29H29FN2O3
• Molecular Weight: 472.56 g/mol
• Exact Mass: 472.22
• IUPAC Name: 2-[(3Z)-6-fluoro-3-[(4-hydroxy-3-methoxy-5-propylphenyl)methylidene]-2-methylinden-1-yl]-N-(pyridin-2-ylmethyl)acetamide
• SMILES: CCCc1cc(/C=C2/C(C)=C(CC(=O)NCc3ccccn3)c3cc(F)ccc32)cc(OC)c1O
• InChI: InChI=1S/C29H29FN2O3/c1-4-7-20-12-19(14-27(35-3)29(20)34)13-24-18(2)25(26-15-21(30)9-10-23(24)26)16-28(33)32-17-22-8-5-6-11-31-22/h5-6,8-15,34H,4,7,16-17H2,1-3H3,(H,32,33)/b24-13-
• InChIKey: CEHPKTIEXJWGTK-CFRMEGHHSA-N
• XLogP: 5.92
• TPSA: 71.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.56
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-6-fluoro-3-[(4-hydroxy-3-methoxy-5-propylphenyl)methylidene]-2-methylinden-1-yl]-N-(pyridin-2-ylmethyl)acetamide?

The IUPAC name of 2-[(3Z)-6-fluoro-3-[(4-hydroxy-3-methoxy-5-propylphenyl)methylidene]-2-methylinden-1-yl]-N-(pyridin-2-ylmethyl)acetamide (CID 121424101) is 2-[(3Z)-6-fluoro-3-[(4-hydroxy-3-methoxy-5-propylphenyl)methylidene]-2-methylinden-1-yl]-N-(pyridin-2-ylmethyl)acetamide.

What is the SMILES notation for 2-[(3Z)-6-fluoro-3-[(4-hydroxy-3-methoxy-5-propylphenyl)methylidene]-2-methylinden-1-yl]-N-(pyridin-2-ylmethyl)acetamide?

The canonical SMILES for 2-[(3Z)-6-fluoro-3-[(4-hydroxy-3-methoxy-5-propylphenyl)methylidene]-2-methylinden-1-yl]-N-(pyridin-2-ylmethyl)acetamide is CCCc1cc(/C=C2/C(C)=C(CC(=O)NCc3ccccn3)c3cc(F)ccc32)cc(OC)c1O.

What is the InChIKey of 2-[(3Z)-6-fluoro-3-[(4-hydroxy-3-methoxy-5-propylphenyl)methylidene]-2-methylinden-1-yl]-N-(pyridin-2-ylmethyl)acetamide?

The InChIKey is CEHPKTIEXJWGTK-CFRMEGHHSA-N. The full InChI is InChI=1S/C29H29FN2O3/c1-4-7-20-12-19(14-27(35-3)29(20)34)13-24-18(2)25(26-15-21(30)9-10-23(24)26)16-28(33)32-17-22-8-5-6-11-31-22/h5-6,8-15,34H,4,7,16-17H2,1-3H3,(H,32,33)/b24-13-.

What are the key properties of 2-[(3Z)-6-fluoro-3-[(4-hydroxy-3-methoxy-5-propylphenyl)methylidene]-2-methylinden-1-yl]-N-(pyridin-2-ylmethyl)acetamide?

2-[(3Z)-6-fluoro-3-[(4-hydroxy-3-methoxy-5-propylphenyl)methylidene]-2-methylinden-1-yl]-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 472.56 g/mol, XLogP of 5.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3Z)-6-fluoro-3-[(4-hydroxy-3-methoxy-5-propylphenyl)methylidene]-2-methylinden-1-yl]-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 121424101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).