2-[(3Z)-3-[[4-[2-(dimethylamino)ethoxy]-3,5-dimethoxyphenyl]methylidene]-6-fluoro-2-methylinden-1-yl]-N-(pyridin-3-ylmethyl)acetamide

C31H34FN3O4 — CID 150166514

About 2-[(3Z)-3-[[4-[2-(dimethylamino)ethoxy]-3,5-dimethoxyphenyl]methylidene]-6-fluoro-2-methylinden-1-yl]-N-(pyridin-3-ylmethyl)acetamide

2-[(3Z)-3-[[4-[2-(dimethylamino)ethoxy]-3,5-dimethoxyphenyl]methylidene]-6-fluoro-2-methylinden-1-yl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 150166514) has the molecular formula C31H34FN3O4 and a molecular weight of 531.63 g/mol. Its IUPAC name is 2-[(3Z)-3-[[4-[2-(dimethylamino)ethoxy]-3,5-dimethoxyphenyl]methylidene]-6-fluoro-2-methylinden-1-yl]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3Z)-3-[[4-[2-(dimethylamino)ethoxy]-3,5-dimethoxyphenyl]methylidene]-6-fluoro-2-methylinden-1-yl]-N-(pyridin-3-ylmethyl)acetamide
• PubChem CID: 150166514
• Molecular Formula: C31H34FN3O4
• Molecular Weight: 531.63 g/mol
• Exact Mass: 531.25
• IUPAC Name: 2-[(3Z)-3-[[4-[2-(dimethylamino)ethoxy]-3,5-dimethoxyphenyl]methylidene]-6-fluoro-2-methylinden-1-yl]-N-(pyridin-3-ylmethyl)acetamide
• SMILES: COc1cc(/C=C2/C(C)=C(CC(=O)NCc3cccnc3)c3cc(F)ccc32)cc(OC)c1OCCN(C)C
• InChI: InChI=1S/C31H34FN3O4/c1-20-25(13-22-14-28(37-4)31(29(15-22)38-5)39-12-11-35(2)3)24-9-8-23(32)16-27(24)26(20)17-30(36)34-19-21-7-6-10-33-18-21/h6-10,13-16,18H,11-12,17,19H2,1-5H3,(H,34,36)/b25-13-
• InChIKey: FINBIXGEUWHBJV-MXAYSNPKSA-N
• XLogP: 5.21
• TPSA: 72.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.63
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-3-[[4-[2-(dimethylamino)ethoxy]-3,5-dimethoxyphenyl]methylidene]-6-fluoro-2-methylinden-1-yl]-N-(pyridin-3-ylmethyl)acetamide?

The IUPAC name of 2-[(3Z)-3-[[4-[2-(dimethylamino)ethoxy]-3,5-dimethoxyphenyl]methylidene]-6-fluoro-2-methylinden-1-yl]-N-(pyridin-3-ylmethyl)acetamide (CID 150166514) is 2-[(3Z)-3-[[4-[2-(dimethylamino)ethoxy]-3,5-dimethoxyphenyl]methylidene]-6-fluoro-2-methylinden-1-yl]-N-(pyridin-3-ylmethyl)acetamide.

What is the SMILES notation for 2-[(3Z)-3-[[4-[2-(dimethylamino)ethoxy]-3,5-dimethoxyphenyl]methylidene]-6-fluoro-2-methylinden-1-yl]-N-(pyridin-3-ylmethyl)acetamide?

The canonical SMILES for 2-[(3Z)-3-[[4-[2-(dimethylamino)ethoxy]-3,5-dimethoxyphenyl]methylidene]-6-fluoro-2-methylinden-1-yl]-N-(pyridin-3-ylmethyl)acetamide is COc1cc(/C=C2/C(C)=C(CC(=O)NCc3cccnc3)c3cc(F)ccc32)cc(OC)c1OCCN(C)C.

What is the InChIKey of 2-[(3Z)-3-[[4-[2-(dimethylamino)ethoxy]-3,5-dimethoxyphenyl]methylidene]-6-fluoro-2-methylinden-1-yl]-N-(pyridin-3-ylmethyl)acetamide?

The InChIKey is FINBIXGEUWHBJV-MXAYSNPKSA-N. The full InChI is InChI=1S/C31H34FN3O4/c1-20-25(13-22-14-28(37-4)31(29(15-22)38-5)39-12-11-35(2)3)24-9-8-23(32)16-27(24)26(20)17-30(36)34-19-21-7-6-10-33-18-21/h6-10,13-16,18H,11-12,17,19H2,1-5H3,(H,34,36)/b25-13-.

What are the key properties of 2-[(3Z)-3-[[4-[2-(dimethylamino)ethoxy]-3,5-dimethoxyphenyl]methylidene]-6-fluoro-2-methylinden-1-yl]-N-(pyridin-3-ylmethyl)acetamide?

2-[(3Z)-3-[[4-[2-(dimethylamino)ethoxy]-3,5-dimethoxyphenyl]methylidene]-6-fluoro-2-methylinden-1-yl]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 531.63 g/mol, XLogP of 5.21, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3Z)-3-[[4-[2-(dimethylamino)ethoxy]-3,5-dimethoxyphenyl]methylidene]-6-fluoro-2-methylinden-1-yl]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 150166514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).