5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-2-ethyl-2,3-dihydro-1H-indene

C30H20F8O — CID 71811620

About 5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-2-ethyl-2,3-dihydro-1H-indene

5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-2-ethyl-2,3-dihydro-1H-indene (PubChem CID 71811620) has the molecular formula C30H20F8O and a molecular weight of 548.47 g/mol. Its IUPAC name is 5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-2-ethyl-2,3-dihydro-1H-indene.

Molecular Properties

• Compound Name: 5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-2-ethyl-2,3-dihydro-1H-indene
• PubChem CID: 71811620
• Molecular Formula: C30H20F8O
• Molecular Weight: 548.47 g/mol
• Exact Mass: 548.14
• IUPAC Name: 5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-2-ethyl-2,3-dihydro-1H-indene
• SMILES: CCC1Cc2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)cc2C1
• InChI: InChI=1S/C30H20F8O/c1-2-15-7-16-3-4-17(9-19(16)8-15)18-5-6-22(23(31)10-18)20-11-24(32)28(25(33)12-20)30(37,38)39-21-13-26(34)29(36)27(35)14-21/h3-6,9-15H,2,7-8H2,1H3
• InChIKey: ZCSBSYVDYUJUOQ-UHFFFAOYSA-N
• XLogP: 9.11
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.47
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-2-ethyl-2,3-dihydro-1H-indene?

The IUPAC name of 5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-2-ethyl-2,3-dihydro-1H-indene (CID 71811620) is 5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-2-ethyl-2,3-dihydro-1H-indene.

What is the SMILES notation for 5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-2-ethyl-2,3-dihydro-1H-indene?

The canonical SMILES for 5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-2-ethyl-2,3-dihydro-1H-indene is CCC1Cc2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)cc2C1.

What is the InChIKey of 5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-2-ethyl-2,3-dihydro-1H-indene?

The InChIKey is ZCSBSYVDYUJUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20F8O/c1-2-15-7-16-3-4-17(9-19(16)8-15)18-5-6-22(23(31)10-18)20-11-24(32)28(25(33)12-20)30(37,38)39-21-13-26(34)29(36)27(35)14-21/h3-6,9-15H,2,7-8H2,1H3.

What are the key properties of 5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-2-ethyl-2,3-dihydro-1H-indene?

5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-2-ethyl-2,3-dihydro-1H-indene has a molecular weight of 548.47 g/mol, XLogP of 9.11, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-2-ethyl-2,3-dihydro-1H-indene is sourced from PubChem (CID 71811620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).