5-but-3-enyl-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]oxane

C29H28F4O2 — CID 67733051

About 5-but-3-enyl-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]oxane

5-but-3-enyl-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]oxane (PubChem CID 67733051) has the molecular formula C29H28F4O2 and a molecular weight of 484.53 g/mol. Its IUPAC name is 5-but-3-enyl-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]oxane.

Molecular Properties

• Compound Name: 5-but-3-enyl-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]oxane
• PubChem CID: 67733051
• Molecular Formula: C29H28F4O2
• Molecular Weight: 484.53 g/mol
• Exact Mass: 484.20
• IUPAC Name: 5-but-3-enyl-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]oxane
• SMILES: C=CCCC1CCC(c2ccc(-c3ccc(-c4ccc(OCC)c(F)c4F)cc3)c(F)c2F)OC1
• InChI: InChI=1S/C29H28F4O2/c1-3-5-6-18-7-15-24(35-17-18)23-13-12-21(26(30)28(23)32)19-8-10-20(11-9-19)22-14-16-25(34-4-2)29(33)27(22)31/h3,8-14,16,18,24H,1,4-7,15,17H2,2H3
• InChIKey: MTIJBHPBCUKJJI-UHFFFAOYSA-N
• XLogP: 8.41
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.53
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-but-3-enyl-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]oxane?

The IUPAC name of 5-but-3-enyl-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]oxane (CID 67733051) is 5-but-3-enyl-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]oxane.

What is the SMILES notation for 5-but-3-enyl-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]oxane?

The canonical SMILES for 5-but-3-enyl-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]oxane is C=CCCC1CCC(c2ccc(-c3ccc(-c4ccc(OCC)c(F)c4F)cc3)c(F)c2F)OC1.

What is the InChIKey of 5-but-3-enyl-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]oxane?

The InChIKey is MTIJBHPBCUKJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F4O2/c1-3-5-6-18-7-15-24(35-17-18)23-13-12-21(26(30)28(23)32)19-8-10-20(11-9-19)22-14-16-25(34-4-2)29(33)27(22)31/h3,8-14,16,18,24H,1,4-7,15,17H2,2H3.

What are the key properties of 5-but-3-enyl-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]oxane?

5-but-3-enyl-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]oxane has a molecular weight of 484.53 g/mol, XLogP of 8.41, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-but-3-enyl-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]oxane is sourced from PubChem (CID 67733051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).