2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(propoxymethyl)oxane

C34H27F9O3 — CID 122500556

About 2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(propoxymethyl)oxane

2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(propoxymethyl)oxane (PubChem CID 122500556) has the molecular formula C34H27F9O3 and a molecular weight of 654.57 g/mol. Its IUPAC name is 2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(propoxymethyl)oxane.

Molecular Properties

• Compound Name: 2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(propoxymethyl)oxane
• PubChem CID: 122500556
• Molecular Formula: C34H27F9O3
• Molecular Weight: 654.57 g/mol
• Exact Mass: 654.18
• IUPAC Name: 2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(propoxymethyl)oxane
• SMILES: CCCOCC1CCC(c2ccc(-c3cc(F)c(C(F)(F)Oc4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)OC1
• InChI: InChI=1S/C34H27F9O3/c1-2-9-44-16-18-3-8-31(45-17-18)19-4-6-23(25(35)10-19)20-11-27(37)32(28(38)12-20)34(42,43)46-22-5-7-24(26(36)15-22)21-13-29(39)33(41)30(40)14-21/h4-7,10-15,18,31H,2-3,8-9,16-17H2,1H3
• InChIKey: WJHHDJCNBCRXJL-UHFFFAOYSA-N
• XLogP: 10.02
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.57
LogP ≤ 5	10.02
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': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(propoxymethyl)oxane?

The IUPAC name of 2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(propoxymethyl)oxane (CID 122500556) is 2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(propoxymethyl)oxane.

What is the SMILES notation for 2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(propoxymethyl)oxane?

The canonical SMILES for 2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(propoxymethyl)oxane is CCCOCC1CCC(c2ccc(-c3cc(F)c(C(F)(F)Oc4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)OC1.

What is the InChIKey of 2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(propoxymethyl)oxane?

The InChIKey is WJHHDJCNBCRXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27F9O3/c1-2-9-44-16-18-3-8-31(45-17-18)19-4-6-23(25(35)10-19)20-11-27(37)32(28(38)12-20)34(42,43)46-22-5-7-24(26(36)15-22)21-13-29(39)33(41)30(40)14-21/h4-7,10-15,18,31H,2-3,8-9,16-17H2,1H3.

What are the key properties of 2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(propoxymethyl)oxane?

2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(propoxymethyl)oxane has a molecular weight of 654.57 g/mol, XLogP of 10.02, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(propoxymethyl)oxane is sourced from PubChem (CID 122500556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).