2-[(3Z)-3-[(3-bromo-5-methoxy-4-methylphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]-N-(furan-2-ylmethyl)acetamide

C27H26BrNO4 — CID 121423183

About 2-[(3Z)-3-[(3-bromo-5-methoxy-4-methylphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]-N-(furan-2-ylmethyl)acetamide

2-[(3Z)-3-[(3-bromo-5-methoxy-4-methylphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 121423183) has the molecular formula C27H26BrNO4 and a molecular weight of 508.41 g/mol. Its IUPAC name is 2-[(3Z)-3-[(3-bromo-5-methoxy-4-methylphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3Z)-3-[(3-bromo-5-methoxy-4-methylphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]-N-(furan-2-ylmethyl)acetamide
• PubChem CID: 121423183
• Molecular Formula: C27H26BrNO4
• Molecular Weight: 508.41 g/mol
• Exact Mass: 507.10
• IUPAC Name: 2-[(3Z)-3-[(3-bromo-5-methoxy-4-methylphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]-N-(furan-2-ylmethyl)acetamide
• SMILES: COc1ccc2c(c1)C(CC(=O)NCc1ccco1)=C(C)/C2=C/c1cc(Br)c(C)c(OC)c1
• InChI: InChI=1S/C27H26BrNO4/c1-16-22(10-18-11-25(28)17(2)26(12-18)32-4)21-8-7-19(31-3)13-24(21)23(16)14-27(30)29-15-20-6-5-9-33-20/h5-13H,14-15H2,1-4H3,(H,29,30)/b22-10-
• InChIKey: DZQNNGYCYFKIFE-YVNNLAQVSA-N
• XLogP: 6.40
• TPSA: 60.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.41
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
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)-3-[(3-bromo-5-methoxy-4-methylphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]-N-(furan-2-ylmethyl)acetamide?

The IUPAC name of 2-[(3Z)-3-[(3-bromo-5-methoxy-4-methylphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]-N-(furan-2-ylmethyl)acetamide (CID 121423183) is 2-[(3Z)-3-[(3-bromo-5-methoxy-4-methylphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]-N-(furan-2-ylmethyl)acetamide.

What is the SMILES notation for 2-[(3Z)-3-[(3-bromo-5-methoxy-4-methylphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]-N-(furan-2-ylmethyl)acetamide?

The canonical SMILES for 2-[(3Z)-3-[(3-bromo-5-methoxy-4-methylphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]-N-(furan-2-ylmethyl)acetamide is COc1ccc2c(c1)C(CC(=O)NCc1ccco1)=C(C)/C2=C/c1cc(Br)c(C)c(OC)c1.

What is the InChIKey of 2-[(3Z)-3-[(3-bromo-5-methoxy-4-methylphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]-N-(furan-2-ylmethyl)acetamide?

The InChIKey is DZQNNGYCYFKIFE-YVNNLAQVSA-N. The full InChI is InChI=1S/C27H26BrNO4/c1-16-22(10-18-11-25(28)17(2)26(12-18)32-4)21-8-7-19(31-3)13-24(21)23(16)14-27(30)29-15-20-6-5-9-33-20/h5-13H,14-15H2,1-4H3,(H,29,30)/b22-10-.

What are the key properties of 2-[(3Z)-3-[(3-bromo-5-methoxy-4-methylphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]-N-(furan-2-ylmethyl)acetamide?

2-[(3Z)-3-[(3-bromo-5-methoxy-4-methylphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 508.41 g/mol, XLogP of 6.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3Z)-3-[(3-bromo-5-methoxy-4-methylphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 121423183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).