1-[3,3,4,4,5,5-hexafluoro-2-(4-nonylphenoxy)cyclopenten-1-yl]oxy-4-nonylbenzene

C35H46F6O2 — CID 14618033

IUPAC1-[3,3,4,4,5,5-hexafluoro-2-(4-nonylphenoxy)cyclopenten-1-yl]oxy-4-nonylbenzene
SMILESCCCCCCCCCc1ccc(OC2=C(Oc3ccc(CCCCCCCCC)cc3)C(F)(F)C(F)(F)C2(F)F)cc1
InChIInChI=1S/C35H46F6O2/c1-3-5-7-9-11-13-15-17-27-19-23-29(24-20-27)42-31-32(34(38,39)35(40,41)33(31,36)37)43-30-25-21-28(22-26-30)18-16-14-12-10-8-6-4-2/h19-26H,3-18H2,1-2H3
InChIKeyKRBGJFSTMVMWPX-UHFFFAOYSA-N
MW612.74 g/mol
LogP11.86
Rot. Bonds20

About 1-[3,3,4,4,5,5-hexafluoro-2-(4-nonylphenoxy)cyclopenten-1-yl]oxy-4-nonylbenzene

1-[3,3,4,4,5,5-hexafluoro-2-(4-nonylphenoxy)cyclopenten-1-yl]oxy-4-nonylbenzene (PubChem CID 14618033) has the molecular formula C35H46F6O2 and a molecular weight of 612.74 g/mol. Its IUPAC name is 1-[3,3,4,4,5,5-hexafluoro-2-(4-nonylphenoxy)cyclopenten-1-yl]oxy-4-nonylbenzene.

Molecular Properties

Compound Name1-[3,3,4,4,5,5-hexafluoro-2-(4-nonylphenoxy)cyclopenten-1-yl]oxy-4-nonylbenzene
PubChem CID14618033
Molecular FormulaC35H46F6O2
Molecular Weight612.74 g/mol
Exact Mass612.34
IUPAC Name1-[3,3,4,4,5,5-hexafluoro-2-(4-nonylphenoxy)cyclopenten-1-yl]oxy-4-nonylbenzene
SMILESCCCCCCCCCc1ccc(OC2=C(Oc3ccc(CCCCCCCCC)cc3)C(F)(F)C(F)(F)C2(F)F)cc1
InChIInChI=1S/C35H46F6O2/c1-3-5-7-9-11-13-15-17-27-19-23-29(24-20-27)42-31-32(34(38,39)35(40,41)33(31,36)37)43-30-25-21-28(22-26-30)18-16-14-12-10-8-6-4-2/h19-26H,3-18H2,1-2H3
InChIKeyKRBGJFSTMVMWPX-UHFFFAOYSA-N
XLogP11.86
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.74
LogP ≤ 511.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-tetracosyl-4-(4-tetracosylphenoxy)benzene
CID 57157299
1-methyl-4-(4-octylphenoxy)benzene
CID 174658357
1-nonyl-4-(4-nonylphenoxy)benzene;2-silylethylsilane
CID 173283482
4-(4-dodecylphenoxy)phenol
CID 134258509
bis[4-(4-hexylphenoxy)phenyl]methanone
CID 139804555
1-methyl-4-(4-pentylphenoxy)benzene
CID 142415125
1-octyl-4-[2-[4-[4-[2-(4-octylphenyl)ethenyl]phenoxy]phenyl]ethenyl]benzene
CID 72543276
1-butyl-4-nonylbenzene
CID 59545302
CID 59959489
CID 59959489
1-hexoxy-4-pentylbenzene
CID 54277450
4-(4-hexylphenoxy)benzaldehyde
CID 142415162
1-heptadecyl-2-(4-heptadecylphenoxy)benzene
CID 101292205

Frequently Asked Questions

What is the IUPAC name of 1-[3,3,4,4,5,5-hexafluoro-2-(4-nonylphenoxy)cyclopenten-1-yl]oxy-4-nonylbenzene?
The IUPAC name of 1-[3,3,4,4,5,5-hexafluoro-2-(4-nonylphenoxy)cyclopenten-1-yl]oxy-4-nonylbenzene (CID 14618033) is 1-[3,3,4,4,5,5-hexafluoro-2-(4-nonylphenoxy)cyclopenten-1-yl]oxy-4-nonylbenzene.
What is the SMILES notation for 1-[3,3,4,4,5,5-hexafluoro-2-(4-nonylphenoxy)cyclopenten-1-yl]oxy-4-nonylbenzene?
The canonical SMILES for 1-[3,3,4,4,5,5-hexafluoro-2-(4-nonylphenoxy)cyclopenten-1-yl]oxy-4-nonylbenzene is CCCCCCCCCc1ccc(OC2=C(Oc3ccc(CCCCCCCCC)cc3)C(F)(F)C(F)(F)C2(F)F)cc1.
What is the InChIKey of 1-[3,3,4,4,5,5-hexafluoro-2-(4-nonylphenoxy)cyclopenten-1-yl]oxy-4-nonylbenzene?
The InChIKey is KRBGJFSTMVMWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46F6O2/c1-3-5-7-9-11-13-15-17-27-19-23-29(24-20-27)42-31-32(34(38,39)35(40,41)33(31,36)37)43-30-25-21-28(22-26-30)18-16-14-12-10-8-6-4-2/h19-26H,3-18H2,1-2H3.
What are the key properties of 1-[3,3,4,4,5,5-hexafluoro-2-(4-nonylphenoxy)cyclopenten-1-yl]oxy-4-nonylbenzene?
1-[3,3,4,4,5,5-hexafluoro-2-(4-nonylphenoxy)cyclopenten-1-yl]oxy-4-nonylbenzene has a molecular weight of 612.74 g/mol, XLogP of 11.86, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3,4,4,5,5-hexafluoro-2-(4-nonylphenoxy)cyclopenten-1-yl]oxy-4-nonylbenzene is sourced from PubChem (CID 14618033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).