1-butyl-4-[[4-[difluoro-(4-heptylphenoxy)methyl]phenyl]-difluoromethoxy]benzene

C31H36F4O2 — CID 70176932

IUPAC1-butyl-4-[[4-[difluoro-(4-heptylphenoxy)methyl]phenyl]-difluoromethoxy]benzene
SMILESCCCCCCCc1ccc(OC(F)(F)c2ccc(C(F)(F)Oc3ccc(CCCC)cc3)cc2)cc1
InChIInChI=1S/C31H36F4O2/c1-3-5-7-8-9-11-25-14-22-29(23-15-25)37-31(34,35)27-18-16-26(17-19-27)30(32,33)36-28-20-12-24(13-21-28)10-6-4-2/h12-23H,3-11H2,1-2H3
InChIKeyBAHUOAHMSPZYSN-UHFFFAOYSA-N
MW516.62 g/mol
LogP9.80
Rot. Bonds15

About 1-butyl-4-[[4-[difluoro-(4-heptylphenoxy)methyl]phenyl]-difluoromethoxy]benzene

1-butyl-4-[[4-[difluoro-(4-heptylphenoxy)methyl]phenyl]-difluoromethoxy]benzene (PubChem CID 70176932) has the molecular formula C31H36F4O2 and a molecular weight of 516.62 g/mol. Its IUPAC name is 1-butyl-4-[[4-[difluoro-(4-heptylphenoxy)methyl]phenyl]-difluoromethoxy]benzene.

Molecular Properties

Compound Name1-butyl-4-[[4-[difluoro-(4-heptylphenoxy)methyl]phenyl]-difluoromethoxy]benzene
PubChem CID70176932
Molecular FormulaC31H36F4O2
Molecular Weight516.62 g/mol
Exact Mass516.27
IUPAC Name1-butyl-4-[[4-[difluoro-(4-heptylphenoxy)methyl]phenyl]-difluoromethoxy]benzene
SMILESCCCCCCCc1ccc(OC(F)(F)c2ccc(C(F)(F)Oc3ccc(CCCC)cc3)cc2)cc1
InChIInChI=1S/C31H36F4O2/c1-3-5-7-8-9-11-25-14-22-29(23-15-25)37-31(34,35)27-18-16-26(17-19-27)30(32,33)36-28-20-12-24(13-21-28)10-6-4-2/h12-23H,3-11H2,1-2H3
InChIKeyBAHUOAHMSPZYSN-UHFFFAOYSA-N
XLogP9.80
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.62
LogP ≤ 59.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[difluoro-(4-heptylphenoxy)methyl]-4-[difluoro-(4-nonylphenoxy)methyl]benzene
CID 70177776
1-[difluoro-(4-hexylphenoxy)methyl]-4-[difluoro-(4-pentylphenoxy)methyl]benzene
CID 70178127
1-[difluoro-(4-nonylphenoxy)methyl]-4-[difluoro-(4-propylphenoxy)methyl]benzene
CID 70176896
1-[(4-butylphenoxy)-difluoromethyl]-4-[(4-ethylphenoxy)-difluoromethyl]benzene
CID 70176489
1-butyl-4-[difluoro-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenoxy]methyl]benzene
CID 70176561
butane;1-hexyl-4-(1,1,2,2-tetrafluoroethoxy)benzene
CID 143474263
1-tetradecyl-4-(trifluoromethyl)benzene
CID 15527477
6-[difluoro-(4-pentylphenyl)methoxy]-2-ethyl-3-fluoronaphthalene
CID 139864159
1-pentyl-4-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]benzene
CID 18984117
5-[4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-fluorophenyl]-1,3-difluoro-2-propylbenzene
CID 59328953
3-(difluoromethyl)-1-[4-[difluoro-[4-(4-pentylphenyl)phenyl]methoxy]phenyl]-2-fluoro-4-methylbenzene
CID 58953112
4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-fluoro-1-[3-fluoro-4-(2-fluoroethyl)phenyl]benzene
CID 59329668

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[[4-[difluoro-(4-heptylphenoxy)methyl]phenyl]-difluoromethoxy]benzene?
The IUPAC name of 1-butyl-4-[[4-[difluoro-(4-heptylphenoxy)methyl]phenyl]-difluoromethoxy]benzene (CID 70176932) is 1-butyl-4-[[4-[difluoro-(4-heptylphenoxy)methyl]phenyl]-difluoromethoxy]benzene.
What is the SMILES notation for 1-butyl-4-[[4-[difluoro-(4-heptylphenoxy)methyl]phenyl]-difluoromethoxy]benzene?
The canonical SMILES for 1-butyl-4-[[4-[difluoro-(4-heptylphenoxy)methyl]phenyl]-difluoromethoxy]benzene is CCCCCCCc1ccc(OC(F)(F)c2ccc(C(F)(F)Oc3ccc(CCCC)cc3)cc2)cc1.
What is the InChIKey of 1-butyl-4-[[4-[difluoro-(4-heptylphenoxy)methyl]phenyl]-difluoromethoxy]benzene?
The InChIKey is BAHUOAHMSPZYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F4O2/c1-3-5-7-8-9-11-25-14-22-29(23-15-25)37-31(34,35)27-18-16-26(17-19-27)30(32,33)36-28-20-12-24(13-21-28)10-6-4-2/h12-23H,3-11H2,1-2H3.
What are the key properties of 1-butyl-4-[[4-[difluoro-(4-heptylphenoxy)methyl]phenyl]-difluoromethoxy]benzene?
1-butyl-4-[[4-[difluoro-(4-heptylphenoxy)methyl]phenyl]-difluoromethoxy]benzene has a molecular weight of 516.62 g/mol, XLogP of 9.80, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[[4-[difluoro-(4-heptylphenoxy)methyl]phenyl]-difluoromethoxy]benzene is sourced from PubChem (CID 70176932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).