1-but-3-enoxy-4-[4-[2-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]ethyl]phenyl]-2,3-difluorobenzene

C32H28F4O2 — CID 89429977

About 1-but-3-enoxy-4-[4-[2-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]ethyl]phenyl]-2,3-difluorobenzene

1-but-3-enoxy-4-[4-[2-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]ethyl]phenyl]-2,3-difluorobenzene (PubChem CID 89429977) has the molecular formula C32H28F4O2 and a molecular weight of 520.57 g/mol. Its IUPAC name is 1-but-3-enoxy-4-[4-[2-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]ethyl]phenyl]-2,3-difluorobenzene.

Molecular Properties

• Compound Name: 1-but-3-enoxy-4-[4-[2-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]ethyl]phenyl]-2,3-difluorobenzene
• PubChem CID: 89429977
• Molecular Formula: C32H28F4O2
• Molecular Weight: 520.57 g/mol
• Exact Mass: 520.20
• IUPAC Name: 1-but-3-enoxy-4-[4-[2-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]ethyl]phenyl]-2,3-difluorobenzene
• SMILES: C=CCCOc1ccc(-c2ccc(CCc3ccc(-c4ccc(OCC)cc4)c(F)c3F)cc2)c(F)c1F
• InChI: InChI=1S/C32H28F4O2/c1-3-5-20-38-28-19-18-27(31(35)32(28)36)22-9-6-21(7-10-22)8-11-24-14-17-26(30(34)29(24)33)23-12-15-25(16-13-23)37-4-2/h3,6-7,9-10,12-19H,1,4-5,8,11,20H2,2H3
• InChIKey: UYIQEYGDKGWRJP-UHFFFAOYSA-N
• XLogP: 8.72
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.57
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-but-3-enoxy-4-[4-[2-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]ethyl]phenyl]-2,3-difluorobenzene?

The IUPAC name of 1-but-3-enoxy-4-[4-[2-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]ethyl]phenyl]-2,3-difluorobenzene (CID 89429977) is 1-but-3-enoxy-4-[4-[2-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]ethyl]phenyl]-2,3-difluorobenzene.

What is the SMILES notation for 1-but-3-enoxy-4-[4-[2-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]ethyl]phenyl]-2,3-difluorobenzene?

The canonical SMILES for 1-but-3-enoxy-4-[4-[2-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]ethyl]phenyl]-2,3-difluorobenzene is C=CCCOc1ccc(-c2ccc(CCc3ccc(-c4ccc(OCC)cc4)c(F)c3F)cc2)c(F)c1F.

What is the InChIKey of 1-but-3-enoxy-4-[4-[2-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]ethyl]phenyl]-2,3-difluorobenzene?

The InChIKey is UYIQEYGDKGWRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F4O2/c1-3-5-20-38-28-19-18-27(31(35)32(28)36)22-9-6-21(7-10-22)8-11-24-14-17-26(30(34)29(24)33)23-12-15-25(16-13-23)37-4-2/h3,6-7,9-10,12-19H,1,4-5,8,11,20H2,2H3.

What are the key properties of 1-but-3-enoxy-4-[4-[2-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]ethyl]phenyl]-2,3-difluorobenzene?

1-but-3-enoxy-4-[4-[2-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]ethyl]phenyl]-2,3-difluorobenzene has a molecular weight of 520.57 g/mol, XLogP of 8.72, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-but-3-enoxy-4-[4-[2-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]ethyl]phenyl]-2,3-difluorobenzene is sourced from PubChem (CID 89429977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).