2-[4-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-5-methyloxane

C31H19F11O2 — CID 59289094

About 2-[4-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-5-methyloxane

2-[4-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-5-methyloxane (PubChem CID 59289094) has the molecular formula C31H19F11O2 and a molecular weight of 632.47 g/mol. Its IUPAC name is 2-[4-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-5-methyloxane.

Molecular Properties

• Compound Name: 2-[4-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-5-methyloxane
• PubChem CID: 59289094
• Molecular Formula: C31H19F11O2
• Molecular Weight: 632.47 g/mol
• Exact Mass: 632.12
• IUPAC Name: 2-[4-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-5-methyloxane
• SMILES: CC1CCC(c2cc(F)c(-c3cc(F)c(C(F)(F)Oc4cc(F)c(-c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)OC1
• InChI: InChI=1S/C31H19F11O2/c1-13-2-3-26(43-12-13)14-4-18(32)27(19(33)5-14)15-6-22(36)29(23(37)7-15)31(41,42)44-17-10-20(34)28(21(35)11-17)16-8-24(38)30(40)25(39)9-16/h4-11,13,26H,2-3,12H2,1H3
• InChIKey: VDKYOQGAOPAARF-UHFFFAOYSA-N
• XLogP: 9.89
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.47
LogP ≤ 5	9.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-5-methyloxane?

The IUPAC name of 2-[4-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-5-methyloxane (CID 59289094) is 2-[4-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-5-methyloxane.

What is the SMILES notation for 2-[4-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-5-methyloxane?

The canonical SMILES for 2-[4-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-5-methyloxane is CC1CCC(c2cc(F)c(-c3cc(F)c(C(F)(F)Oc4cc(F)c(-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-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-5-methyloxane?

The InChIKey is VDKYOQGAOPAARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19F11O2/c1-13-2-3-26(43-12-13)14-4-18(32)27(19(33)5-14)15-6-22(36)29(23(37)7-15)31(41,42)44-17-10-20(34)28(21(35)11-17)16-8-24(38)30(40)25(39)9-16/h4-11,13,26H,2-3,12H2,1H3.

What are the key properties of 2-[4-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-5-methyloxane?

2-[4-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-5-methyloxane has a molecular weight of 632.47 g/mol, XLogP of 9.89, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-5-methyloxane is sourced from PubChem (CID 59289094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).