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

C33H37F3O2 — CID 77344047

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

2-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-3-fluorophenyl]-5-pent-3-enyloxane (PubChem CID 77344047) has the molecular formula C33H37F3O2 and a molecular weight of 522.65 g/mol. Its IUPAC name is 2-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-3-fluorophenyl]-5-pent-3-enyloxane.

Molecular Properties

• Compound Name: 2-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-3-fluorophenyl]-5-pent-3-enyloxane
• PubChem CID: 77344047
• Molecular Formula: C33H37F3O2
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.27
• IUPAC Name: 2-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-3-fluorophenyl]-5-pent-3-enyloxane
• SMILES: CC=CCCC1CCC(c2ccc(-c3ccc(-c4ccc(OCCCCC)c(F)c4F)cc3)c(F)c2)OC1
• InChI: InChI=1S/C33H37F3O2/c1-3-5-7-9-23-10-18-30(38-22-23)26-15-16-27(29(34)21-26)24-11-13-25(14-12-24)28-17-19-31(33(36)32(28)35)37-20-8-6-4-2/h3,5,11-17,19,21,23,30H,4,6-10,18,20,22H2,1-2H3
• InChIKey: LNMRVCJBKCVRNM-UHFFFAOYSA-N
• XLogP: 9.83
• 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	522.65
LogP ≤ 5	9.83
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-pentoxyphenyl)phenyl]-3-fluorophenyl]-5-pent-3-enyloxane?

The IUPAC name of 2-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-3-fluorophenyl]-5-pent-3-enyloxane (CID 77344047) is 2-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-3-fluorophenyl]-5-pent-3-enyloxane.

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

The canonical SMILES for 2-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-3-fluorophenyl]-5-pent-3-enyloxane is CC=CCCC1CCC(c2ccc(-c3ccc(-c4ccc(OCCCCC)c(F)c4F)cc3)c(F)c2)OC1.

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

The InChIKey is LNMRVCJBKCVRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F3O2/c1-3-5-7-9-23-10-18-30(38-22-23)26-15-16-27(29(34)21-26)24-11-13-25(14-12-24)28-17-19-31(33(36)32(28)35)37-20-8-6-4-2/h3,5,11-17,19,21,23,30H,4,6-10,18,20,22H2,1-2H3.

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

2-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-3-fluorophenyl]-5-pent-3-enyloxane has a molecular weight of 522.65 g/mol, XLogP of 9.83, 11 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-pentoxyphenyl)phenyl]-3-fluorophenyl]-5-pent-3-enyloxane is sourced from PubChem (CID 77344047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).