2-[(3Z)-6-fluoro-3-[[4-(4-fluorophenoxy)phenyl]methylidene]-2-methylinden-1-yl]-N-(2-hydroxyethyl)acetamide

C27H23F2NO3 — CID 166887857

About 2-[(3Z)-6-fluoro-3-[[4-(4-fluorophenoxy)phenyl]methylidene]-2-methylinden-1-yl]-N-(2-hydroxyethyl)acetamide

2-[(3Z)-6-fluoro-3-[[4-(4-fluorophenoxy)phenyl]methylidene]-2-methylinden-1-yl]-N-(2-hydroxyethyl)acetamide (PubChem CID 166887857) has the molecular formula C27H23F2NO3 and a molecular weight of 447.48 g/mol. Its IUPAC name is 2-[(3Z)-6-fluoro-3-[[4-(4-fluorophenoxy)phenyl]methylidene]-2-methylinden-1-yl]-N-(2-hydroxyethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3Z)-6-fluoro-3-[[4-(4-fluorophenoxy)phenyl]methylidene]-2-methylinden-1-yl]-N-(2-hydroxyethyl)acetamide
• PubChem CID: 166887857
• Molecular Formula: C27H23F2NO3
• Molecular Weight: 447.48 g/mol
• Exact Mass: 447.16
• IUPAC Name: 2-[(3Z)-6-fluoro-3-[[4-(4-fluorophenoxy)phenyl]methylidene]-2-methylinden-1-yl]-N-(2-hydroxyethyl)acetamide
• SMILES: CC1=C(CC(=O)NCCO)c2cc(F)ccc2/C1=C\c1ccc(Oc2ccc(F)cc2)cc1
• InChI: InChI=1S/C27H23F2NO3/c1-17-24(14-18-2-7-21(8-3-18)33-22-9-4-19(28)5-10-22)23-11-6-20(29)15-26(23)25(17)16-27(32)30-12-13-31/h2-11,14-15,31H,12-13,16H2,1H3,(H,30,32)/b24-14-
• InChIKey: YQDWGOIUQVVNHA-OYKKKHCWSA-N
• XLogP: 5.58
• TPSA: 58.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.48
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-(4-fluorophenoxy)phenyl]methylidene]-2-methylinden-1-yl]-N-(2-hydroxyethyl)acetamide?

The IUPAC name of 2-[(3Z)-6-fluoro-3-[[4-(4-fluorophenoxy)phenyl]methylidene]-2-methylinden-1-yl]-N-(2-hydroxyethyl)acetamide (CID 166887857) is 2-[(3Z)-6-fluoro-3-[[4-(4-fluorophenoxy)phenyl]methylidene]-2-methylinden-1-yl]-N-(2-hydroxyethyl)acetamide.

What is the SMILES notation for 2-[(3Z)-6-fluoro-3-[[4-(4-fluorophenoxy)phenyl]methylidene]-2-methylinden-1-yl]-N-(2-hydroxyethyl)acetamide?

The canonical SMILES for 2-[(3Z)-6-fluoro-3-[[4-(4-fluorophenoxy)phenyl]methylidene]-2-methylinden-1-yl]-N-(2-hydroxyethyl)acetamide is CC1=C(CC(=O)NCCO)c2cc(F)ccc2/C1=C\c1ccc(Oc2ccc(F)cc2)cc1.

What is the InChIKey of 2-[(3Z)-6-fluoro-3-[[4-(4-fluorophenoxy)phenyl]methylidene]-2-methylinden-1-yl]-N-(2-hydroxyethyl)acetamide?

The InChIKey is YQDWGOIUQVVNHA-OYKKKHCWSA-N. The full InChI is InChI=1S/C27H23F2NO3/c1-17-24(14-18-2-7-21(8-3-18)33-22-9-4-19(28)5-10-22)23-11-6-20(29)15-26(23)25(17)16-27(32)30-12-13-31/h2-11,14-15,31H,12-13,16H2,1H3,(H,30,32)/b24-14-.

What are the key properties of 2-[(3Z)-6-fluoro-3-[[4-(4-fluorophenoxy)phenyl]methylidene]-2-methylinden-1-yl]-N-(2-hydroxyethyl)acetamide?

2-[(3Z)-6-fluoro-3-[[4-(4-fluorophenoxy)phenyl]methylidene]-2-methylinden-1-yl]-N-(2-hydroxyethyl)acetamide has a molecular weight of 447.48 g/mol, XLogP of 5.58, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3Z)-6-fluoro-3-[[4-(4-fluorophenoxy)phenyl]methylidene]-2-methylinden-1-yl]-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 166887857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).