5-(4-butylphenyl)-2-[3-chloro-4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-5-fluorophenyl]-1,3-difluorobenzene

C35H22ClF9O — CID 59583214

About 5-(4-butylphenyl)-2-[3-chloro-4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-5-fluorophenyl]-1,3-difluorobenzene

5-(4-butylphenyl)-2-[3-chloro-4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-5-fluorophenyl]-1,3-difluorobenzene (PubChem CID 59583214) has the molecular formula C35H22ClF9O and a molecular weight of 665.00 g/mol. Its IUPAC name is 5-(4-butylphenyl)-2-[3-chloro-4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-5-fluorophenyl]-1,3-difluorobenzene.

Molecular Properties

• Compound Name: 5-(4-butylphenyl)-2-[3-chloro-4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-5-fluorophenyl]-1,3-difluorobenzene
• PubChem CID: 59583214
• Molecular Formula: C35H22ClF9O
• Molecular Weight: 665.00 g/mol
• Exact Mass: 664.12
• IUPAC Name: 5-(4-butylphenyl)-2-[3-chloro-4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-5-fluorophenyl]-1,3-difluorobenzene
• SMILES: CCCCc1ccc(-c2cc(F)c(-c3cc(F)c(C(F)(F)Oc4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)c(Cl)c3)c(F)c2)cc1
• InChI: InChI=1S/C35H22ClF9O/c1-2-3-4-18-5-7-19(8-6-18)20-12-27(38)32(28(39)13-20)22-11-25(36)33(29(40)16-22)35(44,45)46-23-9-10-24(26(37)17-23)21-14-30(41)34(43)31(42)15-21/h5-17H,2-4H2,1H3
• InChIKey: NOSZYZPEPBDTKH-UHFFFAOYSA-N
• XLogP: 11.79
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.00
LogP ≤ 5	11.79
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-butylphenyl)-2-[3-chloro-4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-5-fluorophenyl]-1,3-difluorobenzene?

The IUPAC name of 5-(4-butylphenyl)-2-[3-chloro-4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-5-fluorophenyl]-1,3-difluorobenzene (CID 59583214) is 5-(4-butylphenyl)-2-[3-chloro-4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-5-fluorophenyl]-1,3-difluorobenzene.

What is the SMILES notation for 5-(4-butylphenyl)-2-[3-chloro-4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-5-fluorophenyl]-1,3-difluorobenzene?

The canonical SMILES for 5-(4-butylphenyl)-2-[3-chloro-4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-5-fluorophenyl]-1,3-difluorobenzene is CCCCc1ccc(-c2cc(F)c(-c3cc(F)c(C(F)(F)Oc4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)c(Cl)c3)c(F)c2)cc1.

What is the InChIKey of 5-(4-butylphenyl)-2-[3-chloro-4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-5-fluorophenyl]-1,3-difluorobenzene?

The InChIKey is NOSZYZPEPBDTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22ClF9O/c1-2-3-4-18-5-7-19(8-6-18)20-12-27(38)32(28(39)13-20)22-11-25(36)33(29(40)16-22)35(44,45)46-23-9-10-24(26(37)17-23)21-14-30(41)34(43)31(42)15-21/h5-17H,2-4H2,1H3.

What are the key properties of 5-(4-butylphenyl)-2-[3-chloro-4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-5-fluorophenyl]-1,3-difluorobenzene?

5-(4-butylphenyl)-2-[3-chloro-4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-5-fluorophenyl]-1,3-difluorobenzene has a molecular weight of 665.00 g/mol, XLogP of 11.79, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-butylphenyl)-2-[3-chloro-4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-5-fluorophenyl]-1,3-difluorobenzene is sourced from PubChem (CID 59583214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).