2-but-3-enyl-5-[4-[4-(4-butoxy-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-1,3-dioxane

C30H30F4O3 — CID 67737207

About 2-but-3-enyl-5-[4-[4-(4-butoxy-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-1,3-dioxane

2-but-3-enyl-5-[4-[4-(4-butoxy-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-1,3-dioxane (PubChem CID 67737207) has the molecular formula C30H30F4O3 and a molecular weight of 514.56 g/mol. Its IUPAC name is 2-but-3-enyl-5-[4-[4-(4-butoxy-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-1,3-dioxane.

Molecular Properties

• Compound Name: 2-but-3-enyl-5-[4-[4-(4-butoxy-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-1,3-dioxane
• PubChem CID: 67737207
• Molecular Formula: C30H30F4O3
• Molecular Weight: 514.56 g/mol
• Exact Mass: 514.21
• IUPAC Name: 2-but-3-enyl-5-[4-[4-(4-butoxy-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-1,3-dioxane
• SMILES: C=CCCC1OCC(c2ccc(-c3ccc(-c4ccc(OCCCC)c(F)c4F)cc3)c(F)c2F)CO1
• InChI: InChI=1S/C30H30F4O3/c1-3-5-7-26-36-17-21(18-37-26)24-13-12-22(27(31)28(24)32)19-8-10-20(11-9-19)23-14-15-25(30(34)29(23)33)35-16-6-4-2/h3,8-15,21,26H,1,4-7,16-18H2,2H3
• InChIKey: ZAJGJOOVHAOZCD-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.56
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 2-but-3-enyl-5-[4-[4-(4-butoxy-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-1,3-dioxane?

The IUPAC name of 2-but-3-enyl-5-[4-[4-(4-butoxy-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-1,3-dioxane (CID 67737207) is 2-but-3-enyl-5-[4-[4-(4-butoxy-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-1,3-dioxane.

What is the SMILES notation for 2-but-3-enyl-5-[4-[4-(4-butoxy-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-1,3-dioxane?

The canonical SMILES for 2-but-3-enyl-5-[4-[4-(4-butoxy-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-1,3-dioxane is C=CCCC1OCC(c2ccc(-c3ccc(-c4ccc(OCCCC)c(F)c4F)cc3)c(F)c2F)CO1.

What is the InChIKey of 2-but-3-enyl-5-[4-[4-(4-butoxy-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-1,3-dioxane?

The InChIKey is ZAJGJOOVHAOZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F4O3/c1-3-5-7-26-36-17-21(18-37-26)24-13-12-22(27(31)28(24)32)19-8-10-20(11-9-19)23-14-15-25(30(34)29(23)33)35-16-6-4-2/h3,8-15,21,26H,1,4-7,16-18H2,2H3.

What are the key properties of 2-but-3-enyl-5-[4-[4-(4-butoxy-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-1,3-dioxane?

2-but-3-enyl-5-[4-[4-(4-butoxy-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-1,3-dioxane has a molecular weight of 514.56 g/mol, XLogP of 8.18, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-but-3-enyl-5-[4-[4-(4-butoxy-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-1,3-dioxane is sourced from PubChem (CID 67737207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).