1-[(2E,4E)-5-(4-methylphenyl)hepta-2,4,6-trien-2-yl]azulene

C₂₄H₂₂ — CID 174116925

About 1-[(2E,4E)-5-(4-methylphenyl)hepta-2,4,6-trien-2-yl]azulene

1-[(2E,4E)-5-(4-methylphenyl)hepta-2,4,6-trien-2-yl]azulene (PubChem CID 174116925) has the molecular formula C₂₄H₂₂ and a molecular weight of 310.44 g/mol. Its IUPAC name is 1-[(2E,4E)-5-(4-methylphenyl)hepta-2,4,6-trien-2-yl]azulene.

Molecular Properties

• Compound Name: 1-[(2E,4E)-5-(4-methylphenyl)hepta-2,4,6-trien-2-yl]azulene
• PubChem CID: 174116925
• Molecular Formula: C₂₄H₂₂
• Molecular Weight: 310.44 g/mol
• Exact Mass: 310.17
• IUPAC Name: 1-[(2E,4E)-5-(4-methylphenyl)hepta-2,4,6-trien-2-yl]azulene
• SMILES: C=C/C(=C\C=C(/C)c1ccc2cccccc1-2)c1ccc(C)cc1
• InChI: InChI=1S/C24H22/c1-4-20(21-13-10-18(2)11-14-21)15-12-19(3)23-17-16-22-8-6-5-7-9-24(22)23/h4-17H,1H2,2-3H3/b19-12+,20-15+
• InChIKey: BFIAGIJJQLMRQE-IRVPIMSSSA-N
• XLogP: 6.77
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	310.44
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2E,4E)-5-(4-methylphenyl)hepta-2,4,6-trien-2-yl]azulene?

The IUPAC name of 1-[(2E,4E)-5-(4-methylphenyl)hepta-2,4,6-trien-2-yl]azulene (CID 174116925) is 1-[(2E,4E)-5-(4-methylphenyl)hepta-2,4,6-trien-2-yl]azulene.

What is the SMILES notation for 1-[(2E,4E)-5-(4-methylphenyl)hepta-2,4,6-trien-2-yl]azulene?

The canonical SMILES for 1-[(2E,4E)-5-(4-methylphenyl)hepta-2,4,6-trien-2-yl]azulene is C=C/C(=C\C=C(/C)c1ccc2cccccc1-2)c1ccc(C)cc1.

What is the InChIKey of 1-[(2E,4E)-5-(4-methylphenyl)hepta-2,4,6-trien-2-yl]azulene?

The InChIKey is BFIAGIJJQLMRQE-IRVPIMSSSA-N. The full InChI is InChI=1S/C24H22/c1-4-20(21-13-10-18(2)11-14-21)15-12-19(3)23-17-16-22-8-6-5-7-9-24(22)23/h4-17H,1H2,2-3H3/b19-12+,20-15+.

What are the key properties of 1-[(2E,4E)-5-(4-methylphenyl)hepta-2,4,6-trien-2-yl]azulene?

1-[(2E,4E)-5-(4-methylphenyl)hepta-2,4,6-trien-2-yl]azulene has a molecular weight of 310.44 g/mol, XLogP of 6.77, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2E,4E)-5-(4-methylphenyl)hepta-2,4,6-trien-2-yl]azulene is sourced from PubChem (CID 174116925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 174116925 — identifiers, structure, computed properties (public domain)

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