2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-heptylphenyl)phenyl]phenyl]benzene

C38H29F9O — CID 59329495

About 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-heptylphenyl)phenyl]phenyl]benzene

2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-heptylphenyl)phenyl]phenyl]benzene (PubChem CID 59329495) has the molecular formula C38H29F9O and a molecular weight of 672.63 g/mol. Its IUPAC name is 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-heptylphenyl)phenyl]phenyl]benzene.

Molecular Properties

• Compound Name: 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-heptylphenyl)phenyl]phenyl]benzene
• PubChem CID: 59329495
• Molecular Formula: C38H29F9O
• Molecular Weight: 672.63 g/mol
• Exact Mass: 672.21
• IUPAC Name: 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-heptylphenyl)phenyl]phenyl]benzene
• SMILES: CCCCCCCc1ccc(-c2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)cc1
• InChI: InChI=1S/C38H29F9O/c1-2-3-4-5-6-7-22-8-10-23(11-9-22)24-12-14-28(30(39)16-24)25-13-15-29(31(40)17-25)26-18-32(41)36(33(42)19-26)38(46,47)48-27-20-34(43)37(45)35(44)21-27/h8-21H,2-7H2,1H3
• InChIKey: WJHQUVGJLPYJCE-UHFFFAOYSA-N
• XLogP: 12.30
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.63
LogP ≤ 5	12.30
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 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-heptylphenyl)phenyl]phenyl]benzene?

The IUPAC name of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-heptylphenyl)phenyl]phenyl]benzene (CID 59329495) is 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-heptylphenyl)phenyl]phenyl]benzene.

What is the SMILES notation for 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-heptylphenyl)phenyl]phenyl]benzene?

The canonical SMILES for 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-heptylphenyl)phenyl]phenyl]benzene is CCCCCCCc1ccc(-c2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)cc1.

What is the InChIKey of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-heptylphenyl)phenyl]phenyl]benzene?

The InChIKey is WJHQUVGJLPYJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H29F9O/c1-2-3-4-5-6-7-22-8-10-23(11-9-22)24-12-14-28(30(39)16-24)25-13-15-29(31(40)17-25)26-18-32(41)36(33(42)19-26)38(46,47)48-27-20-34(43)37(45)35(44)21-27/h8-21H,2-7H2,1H3.

What are the key properties of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-heptylphenyl)phenyl]phenyl]benzene?

2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-heptylphenyl)phenyl]phenyl]benzene has a molecular weight of 672.63 g/mol, XLogP of 12.30, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-heptylphenyl)phenyl]phenyl]benzene is sourced from PubChem (CID 59329495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).