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

C38H28F8O — CID 134241697

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

2-butyl-5-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-2,3-dihydro-1H-indene (PubChem CID 134241697) has the molecular formula C38H28F8O and a molecular weight of 652.63 g/mol. Its IUPAC name is 2-butyl-5-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-2,3-dihydro-1H-indene.

Molecular Properties

• Compound Name: 2-butyl-5-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-2,3-dihydro-1H-indene
• PubChem CID: 134241697
• Molecular Formula: C38H28F8O
• Molecular Weight: 652.63 g/mol
• Exact Mass: 652.20
• IUPAC Name: 2-butyl-5-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-2,3-dihydro-1H-indene
• SMILES: CCCCC1Cc2ccc(-c3ccc(-c4ccc(-c5cc(F)c(C(F)(F)Oc6cc(F)c(F)c(F)c6)c(F)c5)c(F)c4)cc3)cc2C1
• InChI: InChI=1S/C38H28F8O/c1-2-3-4-21-13-24-9-10-25(15-27(24)14-21)22-5-7-23(8-6-22)26-11-12-30(31(39)16-26)28-17-32(40)36(33(41)18-28)38(45,46)47-29-19-34(42)37(44)35(43)20-29/h5-12,15-21H,2-4,13-14H2,1H3
• InChIKey: JCBXMMLROLSGFJ-UHFFFAOYSA-N
• XLogP: 11.56
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.63
LogP ≤ 5	11.56
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 2-butyl-5-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-2,3-dihydro-1H-indene?

The IUPAC name of 2-butyl-5-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-2,3-dihydro-1H-indene (CID 134241697) is 2-butyl-5-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-2,3-dihydro-1H-indene.

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

The canonical SMILES for 2-butyl-5-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-2,3-dihydro-1H-indene is CCCCC1Cc2ccc(-c3ccc(-c4ccc(-c5cc(F)c(C(F)(F)Oc6cc(F)c(F)c(F)c6)c(F)c5)c(F)c4)cc3)cc2C1.

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

The InChIKey is JCBXMMLROLSGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28F8O/c1-2-3-4-21-13-24-9-10-25(15-27(24)14-21)22-5-7-23(8-6-22)26-11-12-30(31(39)16-26)28-17-32(40)36(33(41)18-28)38(45,46)47-29-19-34(42)37(44)35(43)20-29/h5-12,15-21H,2-4,13-14H2,1H3.

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

2-butyl-5-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-2,3-dihydro-1H-indene has a molecular weight of 652.63 g/mol, XLogP of 11.56, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-5-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-2,3-dihydro-1H-indene is sourced from PubChem (CID 134241697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).