2-[4-[2-[4-[4-[4-(1-cyclohexyloxyethoxy)phenyl]buta-1,3-dienyl]phenoxy]-2-methylpropyl]phenyl]ethenol

C36H42O4 — CID 87583166

About 2-[4-[2-[4-[4-[4-(1-cyclohexyloxyethoxy)phenyl]buta-1,3-dienyl]phenoxy]-2-methylpropyl]phenyl]ethenol

2-[4-[2-[4-[4-[4-(1-cyclohexyloxyethoxy)phenyl]buta-1,3-dienyl]phenoxy]-2-methylpropyl]phenyl]ethenol (PubChem CID 87583166) has the molecular formula C36H42O4 and a molecular weight of 538.73 g/mol. Its IUPAC name is 2-[4-[2-[4-[4-[4-(1-cyclohexyloxyethoxy)phenyl]buta-1,3-dienyl]phenoxy]-2-methylpropyl]phenyl]ethenol.

Molecular Properties

• Compound Name: 2-[4-[2-[4-[4-[4-(1-cyclohexyloxyethoxy)phenyl]buta-1,3-dienyl]phenoxy]-2-methylpropyl]phenyl]ethenol
• PubChem CID: 87583166
• Molecular Formula: C36H42O4
• Molecular Weight: 538.73 g/mol
• Exact Mass: 538.31
• IUPAC Name: 2-[4-[2-[4-[4-[4-(1-cyclohexyloxyethoxy)phenyl]buta-1,3-dienyl]phenoxy]-2-methylpropyl]phenyl]ethenol
• SMILES: CC(Oc1ccc(C=CC=Cc2ccc(OC(C)(C)Cc3ccc(C=CO)cc3)cc2)cc1)OC1CCCCC1
• InChI: InChI=1S/C36H42O4/c1-28(38-33-11-5-4-6-12-33)39-34-21-17-29(18-22-34)9-7-8-10-30-19-23-35(24-20-30)40-36(2,3)27-32-15-13-31(14-16-32)25-26-37/h7-10,13-26,28,33,37H,4-6,11-12,27H2,1-3H3
• InChIKey: FKQRDVDGHZGHKC-UHFFFAOYSA-N
• XLogP: 9.42
• TPSA: 47.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.73
LogP ≤ 5	9.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[4-[4-(1-cyclohexyloxyethoxy)phenyl]buta-1,3-dienyl]phenoxy]-2-methylpropyl]phenyl]ethenol?

The IUPAC name of 2-[4-[2-[4-[4-[4-(1-cyclohexyloxyethoxy)phenyl]buta-1,3-dienyl]phenoxy]-2-methylpropyl]phenyl]ethenol (CID 87583166) is 2-[4-[2-[4-[4-[4-(1-cyclohexyloxyethoxy)phenyl]buta-1,3-dienyl]phenoxy]-2-methylpropyl]phenyl]ethenol.

What is the SMILES notation for 2-[4-[2-[4-[4-[4-(1-cyclohexyloxyethoxy)phenyl]buta-1,3-dienyl]phenoxy]-2-methylpropyl]phenyl]ethenol?

The canonical SMILES for 2-[4-[2-[4-[4-[4-(1-cyclohexyloxyethoxy)phenyl]buta-1,3-dienyl]phenoxy]-2-methylpropyl]phenyl]ethenol is CC(Oc1ccc(C=CC=Cc2ccc(OC(C)(C)Cc3ccc(C=CO)cc3)cc2)cc1)OC1CCCCC1.

What is the InChIKey of 2-[4-[2-[4-[4-[4-(1-cyclohexyloxyethoxy)phenyl]buta-1,3-dienyl]phenoxy]-2-methylpropyl]phenyl]ethenol?

The InChIKey is FKQRDVDGHZGHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42O4/c1-28(38-33-11-5-4-6-12-33)39-34-21-17-29(18-22-34)9-7-8-10-30-19-23-35(24-20-30)40-36(2,3)27-32-15-13-31(14-16-32)25-26-37/h7-10,13-26,28,33,37H,4-6,11-12,27H2,1-3H3.

What are the key properties of 2-[4-[2-[4-[4-[4-(1-cyclohexyloxyethoxy)phenyl]buta-1,3-dienyl]phenoxy]-2-methylpropyl]phenyl]ethenol?

2-[4-[2-[4-[4-[4-(1-cyclohexyloxyethoxy)phenyl]buta-1,3-dienyl]phenoxy]-2-methylpropyl]phenyl]ethenol has a molecular weight of 538.73 g/mol, XLogP of 9.42, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-[4-[4-(1-cyclohexyloxyethoxy)phenyl]buta-1,3-dienyl]phenoxy]-2-methylpropyl]phenyl]ethenol is sourced from PubChem (CID 87583166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).