(2E,6E)-2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-6-[(3-nitrophenyl)methylidene]cyclohexan-1-one

C24H24BrNO5 — CID 57398745

About (2E,6E)-2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-6-[(3-nitrophenyl)methylidene]cyclohexan-1-one

(2E,6E)-2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-6-[(3-nitrophenyl)methylidene]cyclohexan-1-one (PubChem CID 57398745) has the molecular formula C24H24BrNO5 and a molecular weight of 486.36 g/mol. Its IUPAC name is (2E,6E)-2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-6-[(3-nitrophenyl)methylidene]cyclohexan-1-one.

Molecular Properties

• Compound Name: (2E,6E)-2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-6-[(3-nitrophenyl)methylidene]cyclohexan-1-one
• PubChem CID: 57398745
• Molecular Formula: C24H24BrNO5
• Molecular Weight: 486.36 g/mol
• Exact Mass: 485.08
• IUPAC Name: (2E,6E)-2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-6-[(3-nitrophenyl)methylidene]cyclohexan-1-one
• SMILES: CCCOc1c(Br)cc(/C=C2\CCC/C(=C\c3cccc([N+](=O)[O-])c3)C2=O)cc1OC
• InChI: InChI=1S/C24H24BrNO5/c1-3-10-31-24-21(25)14-17(15-22(24)30-2)12-19-8-5-7-18(23(19)27)11-16-6-4-9-20(13-16)26(28)29/h4,6,9,11-15H,3,5,7-8,10H2,1-2H3/b18-11+,19-12+
• InChIKey: SFDNWMCKFNAYET-GDAWTGGTSA-N
• XLogP: 6.37
• TPSA: 78.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.36
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,6E)-2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-6-[(3-nitrophenyl)methylidene]cyclohexan-1-one?

The IUPAC name of (2E,6E)-2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-6-[(3-nitrophenyl)methylidene]cyclohexan-1-one (CID 57398745) is (2E,6E)-2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-6-[(3-nitrophenyl)methylidene]cyclohexan-1-one.

What is the SMILES notation for (2E,6E)-2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-6-[(3-nitrophenyl)methylidene]cyclohexan-1-one?

The canonical SMILES for (2E,6E)-2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-6-[(3-nitrophenyl)methylidene]cyclohexan-1-one is CCCOc1c(Br)cc(/C=C2\CCC/C(=C\c3cccc([N+](=O)[O-])c3)C2=O)cc1OC.

What is the InChIKey of (2E,6E)-2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-6-[(3-nitrophenyl)methylidene]cyclohexan-1-one?

The InChIKey is SFDNWMCKFNAYET-GDAWTGGTSA-N. The full InChI is InChI=1S/C24H24BrNO5/c1-3-10-31-24-21(25)14-17(15-22(24)30-2)12-19-8-5-7-18(23(19)27)11-16-6-4-9-20(13-16)26(28)29/h4,6,9,11-15H,3,5,7-8,10H2,1-2H3/b18-11+,19-12+.

What are the key properties of (2E,6E)-2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-6-[(3-nitrophenyl)methylidene]cyclohexan-1-one?

(2E,6E)-2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-6-[(3-nitrophenyl)methylidene]cyclohexan-1-one has a molecular weight of 486.36 g/mol, XLogP of 6.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,6E)-2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-6-[(3-nitrophenyl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 57398745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).