2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2,3-difluorophenyl]-5-prop-1-enyl-1,3-dioxane

C30H30F4O2 — CID 77344737

About 2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2,3-difluorophenyl]-5-prop-1-enyl-1,3-dioxane

2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2,3-difluorophenyl]-5-prop-1-enyl-1,3-dioxane (PubChem CID 77344737) has the molecular formula C30H30F4O2 and a molecular weight of 498.56 g/mol. Its IUPAC name is 2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2,3-difluorophenyl]-5-prop-1-enyl-1,3-dioxane.

Molecular Properties

• Compound Name: 2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2,3-difluorophenyl]-5-prop-1-enyl-1,3-dioxane
• PubChem CID: 77344737
• Molecular Formula: C30H30F4O2
• Molecular Weight: 498.56 g/mol
• Exact Mass: 498.22
• IUPAC Name: 2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2,3-difluorophenyl]-5-prop-1-enyl-1,3-dioxane
• SMILES: CC=CC1COC(c2ccc(-c3ccc(-c4ccc(CCCCC)c(F)c4F)cc3)c(F)c2F)OC1
• InChI: InChI=1S/C30H30F4O2/c1-3-5-6-8-22-13-14-23(27(32)26(22)31)20-9-11-21(12-10-20)24-15-16-25(29(34)28(24)33)30-35-17-19(7-4-2)18-36-30/h4,7,9-16,19,30H,3,5-6,8,17-18H2,1-2H3
• InChIKey: PQKWXTXNOFPHRX-UHFFFAOYSA-N
• XLogP: 8.55
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.56
LogP ≤ 5	8.55
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 2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2,3-difluorophenyl]-5-prop-1-enyl-1,3-dioxane?

The IUPAC name of 2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2,3-difluorophenyl]-5-prop-1-enyl-1,3-dioxane (CID 77344737) is 2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2,3-difluorophenyl]-5-prop-1-enyl-1,3-dioxane.

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

The canonical SMILES for 2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2,3-difluorophenyl]-5-prop-1-enyl-1,3-dioxane is CC=CC1COC(c2ccc(-c3ccc(-c4ccc(CCCCC)c(F)c4F)cc3)c(F)c2F)OC1.

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

The InChIKey is PQKWXTXNOFPHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F4O2/c1-3-5-6-8-22-13-14-23(27(32)26(22)31)20-9-11-21(12-10-20)24-15-16-25(29(34)28(24)33)30-35-17-19(7-4-2)18-36-30/h4,7,9-16,19,30H,3,5-6,8,17-18H2,1-2H3.

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

2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2,3-difluorophenyl]-5-prop-1-enyl-1,3-dioxane has a molecular weight of 498.56 g/mol, XLogP of 8.55, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2,3-difluorophenyl]-5-prop-1-enyl-1,3-dioxane is sourced from PubChem (CID 77344737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).