6-[[2,6-difluoro-4-[4-(4-pentylphenyl)phenyl]phenyl]-difluoromethoxy]-1,2,3-trifluoronaphthalene

C34H25F7O — CID 134554735

IUPAC6-[[2,6-difluoro-4-[4-(4-pentylphenyl)phenyl]phenyl]-difluoromethoxy]-1,2,3-trifluoronaphthalene
SMILESCCCCCc1ccc(-c2ccc(-c3cc(F)c(C(F)(F)Oc4ccc5c(F)c(F)c(F)cc5c4)c(F)c3)cc2)cc1
InChIInChI=1S/C34H25F7O/c1-2-3-4-5-20-6-8-21(9-7-20)22-10-12-23(13-11-22)24-17-28(35)31(29(36)18-24)34(40,41)42-26-14-15-27-25(16-26)19-30(37)33(39)32(27)38/h6-19H,2-5H2,1H3
InChIKeyHPCODPUHLMALCM-UHFFFAOYSA-N
MW582.56 g/mol
LogP10.73
Rot. Bonds9

About 6-[[2,6-difluoro-4-[4-(4-pentylphenyl)phenyl]phenyl]-difluoromethoxy]-1,2,3-trifluoronaphthalene

6-[[2,6-difluoro-4-[4-(4-pentylphenyl)phenyl]phenyl]-difluoromethoxy]-1,2,3-trifluoronaphthalene (PubChem CID 134554735) has the molecular formula C34H25F7O and a molecular weight of 582.56 g/mol. Its IUPAC name is 6-[[2,6-difluoro-4-[4-(4-pentylphenyl)phenyl]phenyl]-difluoromethoxy]-1,2,3-trifluoronaphthalene.

Molecular Properties

Compound Name6-[[2,6-difluoro-4-[4-(4-pentylphenyl)phenyl]phenyl]-difluoromethoxy]-1,2,3-trifluoronaphthalene
PubChem CID134554735
Molecular FormulaC34H25F7O
Molecular Weight582.56 g/mol
Exact Mass582.18
IUPAC Name6-[[2,6-difluoro-4-[4-(4-pentylphenyl)phenyl]phenyl]-difluoromethoxy]-1,2,3-trifluoronaphthalene
SMILESCCCCCc1ccc(-c2ccc(-c3cc(F)c(C(F)(F)Oc4ccc5c(F)c(F)c(F)cc5c4)c(F)c3)cc2)cc1
InChIInChI=1S/C34H25F7O/c1-2-3-4-5-20-6-8-21(9-7-20)22-10-12-23(13-11-22)24-17-28(35)31(29(36)18-24)34(40,41)42-26-14-15-27-25(16-26)19-30(37)33(39)32(27)38/h6-19H,2-5H2,1H3
InChIKeyHPCODPUHLMALCM-UHFFFAOYSA-N
XLogP10.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.56
LogP ≤ 510.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6-[[2,6-difluoro-4-[4-(4-pentylphenyl)phenyl]phenyl]-difluoromethoxy]-1,2,3-trifluoronaphthalene with MolForge

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Related Compounds

2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[4-(4-pentylphenyl)phenyl]benzene
CID 59329629
6-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-1,2,3-trifluoronaphthalene
CID 139854272
6-[4-[(4-butyl-2,6-difluorophenyl)-difluoromethoxy]-2-fluorophenyl]-1,2,3-trifluoronaphthalene;6-[4-[(2,6-difluoro-4-pentylphenyl)-difluoromethoxy]-2-fluorophenyl]-1,2,3-trifluoronaphthalene;6-[4-[(2,6-difluoro-4-propylphenyl)-difluoromethoxy]-2-fluorophenyl]-1,2,3-trifluoronaphthalene;6-[4-[(4-ethyl-2,6-difluorophenyl)-difluoromethoxy]-2-fluorophenyl]-1,2,3-trifluoronaphthalene
CID 160686905
6-[4-[(2,6-difluoro-4-propylphenyl)-difluoromethoxy]phenyl]-1,2,3-trifluoronaphthalene
CID 134554711
5-[4-(4-decylphenyl)-2-fluorophenyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene
CID 59327951
2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-5-[2,6-difluoro-4-(4-heptylphenyl)phenyl]-1,3-difluorobenzene
CID 59328905
1,3-difluoro-6-(4-pentylphenyl)-2-(trifluoromethyl)naphthalene
CID 139855742
5-(4-butylphenyl)-2-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-1,3-difluorobenzene
CID 59328366
2-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene
CID 175685533
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[4-[4-(2-fluoro-4-pentylphenyl)phenyl]phenyl]benzene
CID 59328163
1,2,3-trifluoro-6-[(4-pentylphenyl)methoxy]naphthalene
CID 139853811
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene
CID 20654145

Frequently Asked Questions

What is the IUPAC name of 6-[[2,6-difluoro-4-[4-(4-pentylphenyl)phenyl]phenyl]-difluoromethoxy]-1,2,3-trifluoronaphthalene?
The IUPAC name of 6-[[2,6-difluoro-4-[4-(4-pentylphenyl)phenyl]phenyl]-difluoromethoxy]-1,2,3-trifluoronaphthalene (CID 134554735) is 6-[[2,6-difluoro-4-[4-(4-pentylphenyl)phenyl]phenyl]-difluoromethoxy]-1,2,3-trifluoronaphthalene.
What is the SMILES notation for 6-[[2,6-difluoro-4-[4-(4-pentylphenyl)phenyl]phenyl]-difluoromethoxy]-1,2,3-trifluoronaphthalene?
The canonical SMILES for 6-[[2,6-difluoro-4-[4-(4-pentylphenyl)phenyl]phenyl]-difluoromethoxy]-1,2,3-trifluoronaphthalene is CCCCCc1ccc(-c2ccc(-c3cc(F)c(C(F)(F)Oc4ccc5c(F)c(F)c(F)cc5c4)c(F)c3)cc2)cc1.
What is the InChIKey of 6-[[2,6-difluoro-4-[4-(4-pentylphenyl)phenyl]phenyl]-difluoromethoxy]-1,2,3-trifluoronaphthalene?
The InChIKey is HPCODPUHLMALCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25F7O/c1-2-3-4-5-20-6-8-21(9-7-20)22-10-12-23(13-11-22)24-17-28(35)31(29(36)18-24)34(40,41)42-26-14-15-27-25(16-26)19-30(37)33(39)32(27)38/h6-19H,2-5H2,1H3.
What are the key properties of 6-[[2,6-difluoro-4-[4-(4-pentylphenyl)phenyl]phenyl]-difluoromethoxy]-1,2,3-trifluoronaphthalene?
6-[[2,6-difluoro-4-[4-(4-pentylphenyl)phenyl]phenyl]-difluoromethoxy]-1,2,3-trifluoronaphthalene has a molecular weight of 582.56 g/mol, XLogP of 10.73, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2,6-difluoro-4-[4-(4-pentylphenyl)phenyl]phenyl]-difluoromethoxy]-1,2,3-trifluoronaphthalene is sourced from PubChem (CID 134554735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).