3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-[2-(4-dodecoxyphenyl)ethynyl]benzoate

C37H37F17O3 — CID 101148777

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-[2-(4-dodecoxyphenyl)ethynyl]benzoate
SMILESCCCCCCCCCCCCOc1ccc(C#Cc2ccc(C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C37H37F17O3/c1-2-3-4-5-6-7-8-9-10-11-23-56-28-20-16-26(17-21-28)13-12-25-14-18-27(19-15-25)29(55)57-24-22-30(38,39)31(40,41)32(42,43)33(44,45)34(46,47)35(48,49)36(50,51)37(52,53)54/h14-21H,2-11,22-24H2,1H3
InChIKeyDFQAXYHKWNOTEJ-UHFFFAOYSA-N
MW852.67 g/mol
LogP12.94
Rot. Bonds22

About 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-[2-(4-dodecoxyphenyl)ethynyl]benzoate

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-[2-(4-dodecoxyphenyl)ethynyl]benzoate (PubChem CID 101148777) has the molecular formula C37H37F17O3 and a molecular weight of 852.67 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-[2-(4-dodecoxyphenyl)ethynyl]benzoate.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-[2-(4-dodecoxyphenyl)ethynyl]benzoate
PubChem CID101148777
Molecular FormulaC37H37F17O3
Molecular Weight852.67 g/mol
Exact Mass852.25
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-[2-(4-dodecoxyphenyl)ethynyl]benzoate
SMILESCCCCCCCCCCCCOc1ccc(C#Cc2ccc(C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C37H37F17O3/c1-2-3-4-5-6-7-8-9-10-11-23-56-28-20-16-26(17-21-28)13-12-25-14-18-27(19-15-25)29(55)57-24-22-30(38,39)31(40,41)32(42,43)33(44,45)34(46,47)35(48,49)36(50,51)37(52,53)54/h14-21H,2-11,22-24H2,1H3
InChIKeyDFQAXYHKWNOTEJ-UHFFFAOYSA-N
XLogP12.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.67
LogP ≤ 512.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-[2-(4-dodecoxyphenyl)ethynyl]benzoate with MolForge

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Related Compounds

octyl 4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)benzoate
CID 100925120
[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxycarbonyl)phenyl] 4-(4-octoxyphenyl)benzoate
CID 101148784
propyl 4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecoxy)benzoate
CID 100925132
2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 4-(4-octoxyphenyl)benzoate
CID 88619842
3,3,4,4,5,5,6,6,6-nonafluorohexyl 2,5-bis[(4-octoxybenzoyl)oxy]benzoate
CID 102124974
[4-[(2S)-1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-1-oxopropan-2-yl]oxyphenyl] 4-octoxybenzoate
CID 102345268
[4-[4-[(2S)-1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-1-oxopropan-2-yl]oxyphenoxy]carbonylphenyl] 4-pentoxybenzoate
CID 102345272
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-[[4-(6-bromohexoxy)phenyl]diazenyl]benzoate
CID 101042766
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-4-pentoxybenzene
CID 101359818
[4-[(2S)-1-(6-chloro-3,3,4,4,5,5,6,6-octafluorohexoxy)-1-oxopropan-2-yl]oxyphenyl] 4-[2-(4-dodecoxyphenyl)ethynyl]benzoate
CID 101460952
[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
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-bromo-4-octoxybenzoate
CID 100922458

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-[2-(4-dodecoxyphenyl)ethynyl]benzoate?
The IUPAC name of 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) is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-[2-(4-dodecoxyphenyl)ethynyl]benzoate.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-[2-(4-dodecoxyphenyl)ethynyl]benzoate?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-[2-(4-dodecoxyphenyl)ethynyl]benzoate is CCCCCCCCCCCCOc1ccc(C#Cc2ccc(C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-[2-(4-dodecoxyphenyl)ethynyl]benzoate?
The InChIKey is DFQAXYHKWNOTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37F17O3/c1-2-3-4-5-6-7-8-9-10-11-23-56-28-20-16-26(17-21-28)13-12-25-14-18-27(19-15-25)29(55)57-24-22-30(38,39)31(40,41)32(42,43)33(44,45)34(46,47)35(48,49)36(50,51)37(52,53)54/h14-21H,2-11,22-24H2,1H3.
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-[2-(4-dodecoxyphenyl)ethynyl]benzoate?
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-[2-(4-dodecoxyphenyl)ethynyl]benzoate has a molecular weight of 852.67 g/mol, XLogP of 12.94, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-[2-(4-dodecoxyphenyl)ethynyl]benzoate is sourced from PubChem (CID 101148777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).