1-but-3-enoxy-4-[1-[4-[4-[4-[1-(4-but-3-enoxyphenyl)-1-phenylethyl]phenoxy]butoxy]phenyl]-1-phenylethyl]benzene

C104H108O8 — CID 158223803

About 1-but-3-enoxy-4-[1-[4-[4-[4-[1-(4-but-3-enoxyphenyl)-1-phenylethyl]phenoxy]butoxy]phenyl]-1-phenylethyl]benzene

1-but-3-enoxy-4-[1-[4-[4-[4-[1-(4-but-3-enoxyphenyl)-1-phenylethyl]phenoxy]butoxy]phenyl]-1-phenylethyl]benzene (PubChem CID 158223803) has the molecular formula C104H108O8 and a molecular weight of 1486.00 g/mol. Its IUPAC name is 1-but-3-enoxy-4-[1-[4-[4-[4-[1-(4-but-3-enoxyphenyl)-1-phenylethyl]phenoxy]butoxy]phenyl]-1-phenylethyl]benzene.

Molecular Properties

• Compound Name: 1-but-3-enoxy-4-[1-[4-[4-[4-[1-(4-but-3-enoxyphenyl)-1-phenylethyl]phenoxy]butoxy]phenyl]-1-phenylethyl]benzene
• PubChem CID: 158223803
• Molecular Formula: C104H108O8
• Molecular Weight: 1486.00 g/mol
• Exact Mass: 1484.80
• IUPAC Name: 1-but-3-enoxy-4-[1-[4-[4-[4-[1-(4-but-3-enoxyphenyl)-1-phenylethyl]phenoxy]butoxy]phenyl]-1-phenylethyl]benzene
• SMILES: C=CCCOc1ccc(C(C)(c2ccccc2)c2ccc(OCCCCOc3ccc(C(C)(c4ccccc4)c4ccc(OCCC=C)cc4)cc3)cc2)cc1.C=CCCOc1ccc(C(C)(c2ccccc2)c2ccc(OCCCCOc3ccc(C(C)(c4ccccc4)c4ccc(OCCC=C)cc4)cc3)cc2)cc1
• InChI: InChI=1S/2C52H54O4/c2*1-5-7-37-53-47-29-21-43(22-30-47)51(3,41-17-11-9-12-18-41)45-25-33-49(34-26-45)55-39-15-16-40-56-50-35-27-46(28-36-50)52(4,42-19-13-10-14-20-42)44-23-31-48(32-24-44)54-38-8-6-2/h2*5-6,9-14,17-36H,1-2,7-8,15-16,37-40H2,3-4H3
• InChIKey: GDOGGTWDSDOXAY-UHFFFAOYSA-N
• XLogP: 25.09
• TPSA: 73.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 42
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1486.00
LogP ≤ 5	25.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-but-3-enoxy-4-[1-[4-[4-[4-[1-(4-but-3-enoxyphenyl)-1-phenylethyl]phenoxy]butoxy]phenyl]-1-phenylethyl]benzene?

The IUPAC name of 1-but-3-enoxy-4-[1-[4-[4-[4-[1-(4-but-3-enoxyphenyl)-1-phenylethyl]phenoxy]butoxy]phenyl]-1-phenylethyl]benzene (CID 158223803) is 1-but-3-enoxy-4-[1-[4-[4-[4-[1-(4-but-3-enoxyphenyl)-1-phenylethyl]phenoxy]butoxy]phenyl]-1-phenylethyl]benzene.

What is the SMILES notation for 1-but-3-enoxy-4-[1-[4-[4-[4-[1-(4-but-3-enoxyphenyl)-1-phenylethyl]phenoxy]butoxy]phenyl]-1-phenylethyl]benzene?

The canonical SMILES for 1-but-3-enoxy-4-[1-[4-[4-[4-[1-(4-but-3-enoxyphenyl)-1-phenylethyl]phenoxy]butoxy]phenyl]-1-phenylethyl]benzene is C=CCCOc1ccc(C(C)(c2ccccc2)c2ccc(OCCCCOc3ccc(C(C)(c4ccccc4)c4ccc(OCCC=C)cc4)cc3)cc2)cc1.C=CCCOc1ccc(C(C)(c2ccccc2)c2ccc(OCCCCOc3ccc(C(C)(c4ccccc4)c4ccc(OCCC=C)cc4)cc3)cc2)cc1.

What is the InChIKey of 1-but-3-enoxy-4-[1-[4-[4-[4-[1-(4-but-3-enoxyphenyl)-1-phenylethyl]phenoxy]butoxy]phenyl]-1-phenylethyl]benzene?

The InChIKey is GDOGGTWDSDOXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C52H54O4/c2*1-5-7-37-53-47-29-21-43(22-30-47)51(3,41-17-11-9-12-18-41)45-25-33-49(34-26-45)55-39-15-16-40-56-50-35-27-46(28-36-50)52(4,42-19-13-10-14-20-42)44-23-31-48(32-24-44)54-38-8-6-2/h2*5-6,9-14,17-36H,1-2,7-8,15-16,37-40H2,3-4H3.

What are the key properties of 1-but-3-enoxy-4-[1-[4-[4-[4-[1-(4-but-3-enoxyphenyl)-1-phenylethyl]phenoxy]butoxy]phenyl]-1-phenylethyl]benzene?

1-but-3-enoxy-4-[1-[4-[4-[4-[1-(4-but-3-enoxyphenyl)-1-phenylethyl]phenoxy]butoxy]phenyl]-1-phenylethyl]benzene has a molecular weight of 1486.00 g/mol, XLogP of 25.09, 42 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-but-3-enoxy-4-[1-[4-[4-[4-[1-(4-but-3-enoxyphenyl)-1-phenylethyl]phenoxy]butoxy]phenyl]-1-phenylethyl]benzene is sourced from PubChem (CID 158223803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).