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

C26H24BrNO5 — CID 121393630

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

2-[(3Z)-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 121393630) has the molecular formula C26H24BrNO5 and a molecular weight of 510.38 g/mol. Its IUPAC name is 2-[(3Z)-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3Z)-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]-N-(furan-2-ylmethyl)acetamide
• PubChem CID: 121393630
• Molecular Formula: C26H24BrNO5
• Molecular Weight: 510.38 g/mol
• Exact Mass: 509.08
• IUPAC Name: 2-[(3Z)-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)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(O)c(OC)c1
• InChI: InChI=1S/C26H24BrNO5/c1-15-20(9-16-10-23(27)26(30)24(11-16)32-3)19-7-6-17(31-2)12-22(19)21(15)13-25(29)28-14-18-5-4-8-33-18/h4-12,30H,13-14H2,1-3H3,(H,28,29)/b20-9-
• InChIKey: QUZTXDCEMQYDCV-UKWGHVSLSA-N
• XLogP: 5.80
• TPSA: 80.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.38
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-4-hydroxy-5-methoxyphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]-N-(furan-2-ylmethyl)acetamide?

The IUPAC name of 2-[(3Z)-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]-N-(furan-2-ylmethyl)acetamide (CID 121393630) is 2-[(3Z)-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]-N-(furan-2-ylmethyl)acetamide.

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

The canonical SMILES for 2-[(3Z)-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)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(O)c(OC)c1.

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

The InChIKey is QUZTXDCEMQYDCV-UKWGHVSLSA-N. The full InChI is InChI=1S/C26H24BrNO5/c1-15-20(9-16-10-23(27)26(30)24(11-16)32-3)19-7-6-17(31-2)12-22(19)21(15)13-25(29)28-14-18-5-4-8-33-18/h4-12,30H,13-14H2,1-3H3,(H,28,29)/b20-9-.

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

2-[(3Z)-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 510.38 g/mol, XLogP of 5.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3Z)-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 121393630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).