2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2,4,6-tris(3-phenylpropoxy)phenyl]benzene

C46H39F7O4 — CID 87064853

IUPAC2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2,4,6-tris(3-phenylpropoxy)phenyl]benzene
SMILESFc1cc(OC(F)(F)c2c(F)cc(-c3c(OCCCc4ccccc4)cc(OCCCc4ccccc4)cc3OCCCc3ccccc3)cc2F)cc(F)c1F
InChIInChI=1S/C46H39F7O4/c47-37-25-34(26-38(48)44(37)46(52,53)57-36-27-39(49)45(51)40(50)28-36)43-41(55-23-11-20-32-15-6-2-7-16-32)29-35(54-22-10-19-31-13-4-1-5-14-31)30-42(43)56-24-12-21-33-17-8-3-9-18-33/h1-9,13-18,25-30H,10-12,19-24H2
InChIKeyCOZILVWJXHUDEM-UHFFFAOYSA-N
MW788.80 g/mol
LogP12.21
Rot. Bonds19

About 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2,4,6-tris(3-phenylpropoxy)phenyl]benzene

2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2,4,6-tris(3-phenylpropoxy)phenyl]benzene (PubChem CID 87064853) has the molecular formula C46H39F7O4 and a molecular weight of 788.80 g/mol. Its IUPAC name is 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2,4,6-tris(3-phenylpropoxy)phenyl]benzene.

Molecular Properties

Compound Name2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2,4,6-tris(3-phenylpropoxy)phenyl]benzene
PubChem CID87064853
Molecular FormulaC46H39F7O4
Molecular Weight788.80 g/mol
Exact Mass788.27
IUPAC Name2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2,4,6-tris(3-phenylpropoxy)phenyl]benzene
SMILESFc1cc(OC(F)(F)c2c(F)cc(-c3c(OCCCc4ccccc4)cc(OCCCc4ccccc4)cc3OCCCc3ccccc3)cc2F)cc(F)c1F
InChIInChI=1S/C46H39F7O4/c47-37-25-34(26-38(48)44(37)46(52,53)57-36-27-39(49)45(51)40(50)28-36)43-41(55-23-11-20-32-15-6-2-7-16-32)29-35(54-22-10-19-31-13-4-1-5-14-31)30-42(43)56-24-12-21-33-17-8-3-9-18-33/h1-9,13-18,25-30H,10-12,19-24H2
InChIKeyCOZILVWJXHUDEM-UHFFFAOYSA-N
XLogP12.21
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.80
LogP ≤ 512.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene
CID 20654145
5-[[4-(4-butylphenyl)-2-chloro-6-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene
CID 59583236
5-[4-[4-(4-butylphenyl)phenyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
CID 59329730
butoxymethylbenzene;1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-2-methyl-3,4,5,6-tetrakis(3-phenylmethoxypropoxy)benzene
CID 143138259
5-[4-(4-butylphenyl)-2-fluorophenyl]-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-difluorobenzene
CID 59329007
5-[4-(4-butylphenyl)-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;ethane
CID 144729739
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(2-fluoro-4-phenylphenyl)benzene;ethane
CID 144768956
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-heptylphenyl)phenyl]phenyl]benzene
CID 59329495
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene;1,2,3-trifluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene;1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-propylphenyl)phenyl]phenyl]benzene
CID 159111708
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]phenyl]benzene
CID 59329528
1,3-difluoro-2-methyl-5-(3-phenylpropoxy)benzene
CID 59931437
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-difluoro-5-[4-(2-fluoro-4-pentylphenyl)phenyl]benzene
CID 59328398

Frequently Asked Questions

What is the IUPAC name of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2,4,6-tris(3-phenylpropoxy)phenyl]benzene?
The IUPAC name of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2,4,6-tris(3-phenylpropoxy)phenyl]benzene (CID 87064853) is 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2,4,6-tris(3-phenylpropoxy)phenyl]benzene.
What is the SMILES notation for 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2,4,6-tris(3-phenylpropoxy)phenyl]benzene?
The canonical SMILES for 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2,4,6-tris(3-phenylpropoxy)phenyl]benzene is Fc1cc(OC(F)(F)c2c(F)cc(-c3c(OCCCc4ccccc4)cc(OCCCc4ccccc4)cc3OCCCc3ccccc3)cc2F)cc(F)c1F.
What is the InChIKey of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2,4,6-tris(3-phenylpropoxy)phenyl]benzene?
The InChIKey is COZILVWJXHUDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H39F7O4/c47-37-25-34(26-38(48)44(37)46(52,53)57-36-27-39(49)45(51)40(50)28-36)43-41(55-23-11-20-32-15-6-2-7-16-32)29-35(54-22-10-19-31-13-4-1-5-14-31)30-42(43)56-24-12-21-33-17-8-3-9-18-33/h1-9,13-18,25-30H,10-12,19-24H2.
What are the key properties of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2,4,6-tris(3-phenylpropoxy)phenyl]benzene?
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2,4,6-tris(3-phenylpropoxy)phenyl]benzene has a molecular weight of 788.80 g/mol, XLogP of 12.21, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2,4,6-tris(3-phenylpropoxy)phenyl]benzene is sourced from PubChem (CID 87064853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).