5-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-3-fluorophenyl]-2-pent-3-enyloxane

C33H37F3O — CID 77344238

About 5-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-3-fluorophenyl]-2-pent-3-enyloxane

5-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-3-fluorophenyl]-2-pent-3-enyloxane (PubChem CID 77344238) has the molecular formula C33H37F3O and a molecular weight of 506.65 g/mol. Its IUPAC name is 5-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-3-fluorophenyl]-2-pent-3-enyloxane.

Molecular Properties

• Compound Name: 5-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-3-fluorophenyl]-2-pent-3-enyloxane
• PubChem CID: 77344238
• Molecular Formula: C33H37F3O
• Molecular Weight: 506.65 g/mol
• Exact Mass: 506.28
• IUPAC Name: 5-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-3-fluorophenyl]-2-pent-3-enyloxane
• SMILES: CC=CCCC1CCC(c2ccc(-c3ccc(-c4ccc(CCCCC)c(F)c4F)cc3)c(F)c2)CO1
• InChI: InChI=1S/C33H37F3O/c1-3-5-7-9-25-16-20-30(33(36)32(25)35)24-13-11-23(12-14-24)29-19-17-26(21-31(29)34)27-15-18-28(37-22-27)10-8-6-4-2/h4,6,11-14,16-17,19-21,27-28H,3,5,7-10,15,18,22H2,1-2H3
• InChIKey: BLCASAHGFVEQME-UHFFFAOYSA-N
• XLogP: 9.79
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.65
LogP ≤ 5	9.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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 5-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-3-fluorophenyl]-2-pent-3-enyloxane?

The IUPAC name of 5-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-3-fluorophenyl]-2-pent-3-enyloxane (CID 77344238) is 5-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-3-fluorophenyl]-2-pent-3-enyloxane.

What is the SMILES notation for 5-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-3-fluorophenyl]-2-pent-3-enyloxane?

The canonical SMILES for 5-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-3-fluorophenyl]-2-pent-3-enyloxane is CC=CCCC1CCC(c2ccc(-c3ccc(-c4ccc(CCCCC)c(F)c4F)cc3)c(F)c2)CO1.

What is the InChIKey of 5-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-3-fluorophenyl]-2-pent-3-enyloxane?

The InChIKey is BLCASAHGFVEQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F3O/c1-3-5-7-9-25-16-20-30(33(36)32(25)35)24-13-11-23(12-14-24)29-19-17-26(21-31(29)34)27-15-18-28(37-22-27)10-8-6-4-2/h4,6,11-14,16-17,19-21,27-28H,3,5,7-10,15,18,22H2,1-2H3.

What are the key properties of 5-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-3-fluorophenyl]-2-pent-3-enyloxane?

5-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-3-fluorophenyl]-2-pent-3-enyloxane has a molecular weight of 506.65 g/mol, XLogP of 9.79, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-3-fluorophenyl]-2-pent-3-enyloxane is sourced from PubChem (CID 77344238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).