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

C33H27F7O — CID 175685243

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

5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-2-pentyl-2,3-dihydro-1H-indene (PubChem CID 175685243) has the molecular formula C33H27F7O and a molecular weight of 572.56 g/mol. Its IUPAC name is 5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-2-pentyl-2,3-dihydro-1H-indene.

Molecular Properties

• Compound Name: 5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-2-pentyl-2,3-dihydro-1H-indene
• PubChem CID: 175685243
• Molecular Formula: C33H27F7O
• Molecular Weight: 572.56 g/mol
• Exact Mass: 572.20
• IUPAC Name: 5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-2-pentyl-2,3-dihydro-1H-indene
• SMILES: CCCCCC1Cc2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)cc3)cc2C1
• InChI: InChI=1S/C33H27F7O/c1-2-3-4-5-19-12-22-10-11-23(14-24(22)13-19)20-6-8-21(9-7-20)25-15-27(34)31(28(35)16-25)33(39,40)41-26-17-29(36)32(38)30(37)18-26/h6-11,14-19H,2-5,12-13H2,1H3
• InChIKey: JIVQOZBSDYZLFG-UHFFFAOYSA-N
• XLogP: 10.14
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.56
LogP ≤ 5	10.14
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': '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]phenyl]-2-pentyl-2,3-dihydro-1H-indene?

The IUPAC name of 5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-2-pentyl-2,3-dihydro-1H-indene (CID 175685243) is 5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-2-pentyl-2,3-dihydro-1H-indene.

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

The canonical SMILES for 5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-2-pentyl-2,3-dihydro-1H-indene is CCCCCC1Cc2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)cc3)cc2C1.

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

The InChIKey is JIVQOZBSDYZLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F7O/c1-2-3-4-5-19-12-22-10-11-23(14-24(22)13-19)20-6-8-21(9-7-20)25-15-27(34)31(28(35)16-25)33(39,40)41-26-17-29(36)32(38)30(37)18-26/h6-11,14-19H,2-5,12-13H2,1H3.

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

5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-2-pentyl-2,3-dihydro-1H-indene has a molecular weight of 572.56 g/mol, XLogP of 10.14, 9 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]phenyl]-2-pentyl-2,3-dihydro-1H-indene is sourced from PubChem (CID 175685243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).