[4-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)phenyl] 4-[2-(4-decoxyphenyl)ethynyl]benzoate

C37H36F8O5 — CID 100965845

IUPAC[4-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)phenyl] 4-[2-(4-decoxyphenyl)ethynyl]benzoate
SMILESCCCCCCCCCCOc1ccc(C#Cc2ccc(C(=O)Oc3ccc(C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)cc3)cc2)cc1
InChIInChI=1S/C37H36F8O5/c1-2-3-4-5-6-7-8-9-24-48-30-20-14-27(15-21-30)11-10-26-12-16-29(17-13-26)33(47)50-31-22-18-28(19-23-31)32(46)49-25-35(40,41)37(44,45)36(42,43)34(38)39/h12-23,34H,2-9,24-25H2,1H3
InChIKeyHZLCZDDWNVAQCV-UHFFFAOYSA-N
MW712.67 g/mol
LogP10.15
Rot. Bonds18

About [4-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)phenyl] 4-[2-(4-decoxyphenyl)ethynyl]benzoate

[4-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)phenyl] 4-[2-(4-decoxyphenyl)ethynyl]benzoate (PubChem CID 100965845) has the molecular formula C37H36F8O5 and a molecular weight of 712.67 g/mol. Its IUPAC name is [4-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)phenyl] 4-[2-(4-decoxyphenyl)ethynyl]benzoate.

Molecular Properties

Compound Name[4-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)phenyl] 4-[2-(4-decoxyphenyl)ethynyl]benzoate
PubChem CID100965845
Molecular FormulaC37H36F8O5
Molecular Weight712.67 g/mol
Exact Mass712.24
IUPAC Name[4-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)phenyl] 4-[2-(4-decoxyphenyl)ethynyl]benzoate
SMILESCCCCCCCCCCOc1ccc(C#Cc2ccc(C(=O)Oc3ccc(C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)cc3)cc2)cc1
InChIInChI=1S/C37H36F8O5/c1-2-3-4-5-6-7-8-9-24-48-30-20-14-27(15-21-30)11-10-26-12-16-29(17-13-26)33(47)50-31-22-18-28(19-23-31)32(46)49-25-35(40,41)37(44,45)36(42,43)34(38)39/h12-23,34H,2-9,24-25H2,1H3
InChIKeyHZLCZDDWNVAQCV-UHFFFAOYSA-N
XLogP10.15
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.67
LogP ≤ 510.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)phenyl] 4-[2-(4-decoxyphenyl)ethynyl]benzoate with MolForge

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Related Compounds

2,2,3,3,4,4,5,5-octafluoropentyl 4-(4-hexoxyphenyl)benzoate
CID 19776078
[4-[(2S)-1-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorooctoxy)-1-oxopropan-2-yl]oxyphenyl] 4-[2-(4-dodecoxyphenyl)ethynyl]benzoate
CID 101460953
[4-[2-(4-heptoxyphenyl)ethynyl]phenyl] 4-(trifluoromethyl)benzoate
CID 102146424
[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689
[4-[2-(4-butoxyphenyl)ethynyl]phenyl] 4-(trifluoromethoxy)benzoate
CID 102146426
4-O-[4-(methylamino)phenyl] 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) benzene-1,4-dicarboxylate
CID 58616841
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-[2-(4-dodecoxyphenyl)ethynyl]benzoate
CID 101148777
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288

Frequently Asked Questions

What is the IUPAC name of [4-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)phenyl] 4-[2-(4-decoxyphenyl)ethynyl]benzoate?
The IUPAC name of [4-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)phenyl] 4-[2-(4-decoxyphenyl)ethynyl]benzoate (CID 100965845) is [4-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)phenyl] 4-[2-(4-decoxyphenyl)ethynyl]benzoate.
What is the SMILES notation for [4-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)phenyl] 4-[2-(4-decoxyphenyl)ethynyl]benzoate?
The canonical SMILES for [4-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)phenyl] 4-[2-(4-decoxyphenyl)ethynyl]benzoate is CCCCCCCCCCOc1ccc(C#Cc2ccc(C(=O)Oc3ccc(C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)cc3)cc2)cc1.
What is the InChIKey of [4-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)phenyl] 4-[2-(4-decoxyphenyl)ethynyl]benzoate?
The InChIKey is HZLCZDDWNVAQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36F8O5/c1-2-3-4-5-6-7-8-9-24-48-30-20-14-27(15-21-30)11-10-26-12-16-29(17-13-26)33(47)50-31-22-18-28(19-23-31)32(46)49-25-35(40,41)37(44,45)36(42,43)34(38)39/h12-23,34H,2-9,24-25H2,1H3.
What are the key properties of [4-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)phenyl] 4-[2-(4-decoxyphenyl)ethynyl]benzoate?
[4-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)phenyl] 4-[2-(4-decoxyphenyl)ethynyl]benzoate has a molecular weight of 712.67 g/mol, XLogP of 10.15, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)phenyl] 4-[2-(4-decoxyphenyl)ethynyl]benzoate is sourced from PubChem (CID 100965845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).