[9-[7-[4-(4-cyanophenyl)phenoxy]heptanoyloxy]-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorononyl] 7-[4-(4-cyanophenyl)phenoxy]heptanoate

C49H44F14N2O6 — CID 132510517

IUPAC[9-[7-[4-(4-cyanophenyl)phenoxy]heptanoyloxy]-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorononyl] 7-[4-(4-cyanophenyl)phenoxy]heptanoate
SMILESN#Cc1ccc(-c2ccc(OCCCCCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COC(=O)CCCCCCOc3ccc(-c4ccc(C#N)cc4)cc3)cc2)cc1
InChIInChI=1S/C49H44F14N2O6/c50-43(51,31-70-41(66)9-5-1-3-7-27-68-39-23-19-37(20-24-39)35-15-11-33(29-64)12-16-35)45(54,55)47(58,59)49(62,63)48(60,61)46(56,57)44(52,53)32-71-42(67)10-6-2-4-8-28-69-40-25-21-38(22-26-40)36-17-13-34(30-65)14-18-36/h11-26H,1-10,27-28,31-32H2
InChIKeyUTTDZHFVUSJFHB-UHFFFAOYSA-N
MW1022.87 g/mol
LogP13.66
Rot. Bonds28

About [9-[7-[4-(4-cyanophenyl)phenoxy]heptanoyloxy]-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorononyl] 7-[4-(4-cyanophenyl)phenoxy]heptanoate

[9-[7-[4-(4-cyanophenyl)phenoxy]heptanoyloxy]-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorononyl] 7-[4-(4-cyanophenyl)phenoxy]heptanoate (PubChem CID 132510517) has the molecular formula C49H44F14N2O6 and a molecular weight of 1022.87 g/mol. Its IUPAC name is [9-[7-[4-(4-cyanophenyl)phenoxy]heptanoyloxy]-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorononyl] 7-[4-(4-cyanophenyl)phenoxy]heptanoate.

Molecular Properties

Compound Name[9-[7-[4-(4-cyanophenyl)phenoxy]heptanoyloxy]-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorononyl] 7-[4-(4-cyanophenyl)phenoxy]heptanoate
PubChem CID132510517
Molecular FormulaC49H44F14N2O6
Molecular Weight1022.87 g/mol
Exact Mass1022.30
IUPAC Name[9-[7-[4-(4-cyanophenyl)phenoxy]heptanoyloxy]-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorononyl] 7-[4-(4-cyanophenyl)phenoxy]heptanoate
SMILESN#Cc1ccc(-c2ccc(OCCCCCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COC(=O)CCCCCCOc3ccc(-c4ccc(C#N)cc4)cc3)cc2)cc1
InChIInChI=1S/C49H44F14N2O6/c50-43(51,31-70-41(66)9-5-1-3-7-27-68-39-23-19-37(20-24-39)35-15-11-33(29-64)12-16-35)45(54,55)47(58,59)49(62,63)48(60,61)46(56,57)44(52,53)32-71-42(67)10-6-2-4-8-28-69-40-25-21-38(22-26-40)36-17-13-34(30-65)14-18-36/h11-26H,1-10,27-28,31-32H2
InChIKeyUTTDZHFVUSJFHB-UHFFFAOYSA-N
XLogP13.66
TPSA118.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001022.87
LogP ≤ 513.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [9-[7-[4-(4-cyanophenyl)phenoxy]heptanoyloxy]-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorononyl] 7-[4-(4-cyanophenyl)phenoxy]heptanoate with MolForge

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Related Compounds

4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile
CID 15322371
[4-(4-cyanophenyl)phenyl] 4-(10-hept-6-ynoyloxydecoxy)benzoate
CID 102100017
[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-12-[11-[2,3,4,5,6-pentakis[2-(4-methylphenyl)ethynyl]phenoxy]undecanoyloxy]dodecyl] 11-[2,3,4,5,6-pentakis[2-(4-methylphenyl)ethynyl]phenoxy]undecanoate
CID 101359989
11-[4-(4-cyanophenyl)phenoxy]undecyl 4-[4-(4-bromobutoxy)phenyl]benzoate
CID 102136788
11-[4-(4-cyanophenyl)phenoxy]undecyl 4-[4-(12-bromododecoxy)phenyl]benzoate
CID 102136783
6-O-(4-cyanophenyl) 1-O-heptyl hexanedioate
CID 91713589
[6,12,13,19,20-pentakis[6-[4-(4-cyanophenyl)phenoxy]hexanoyloxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl] 6-[4-(4-cyanophenyl)phenoxy]hexanoate
CID 102328499
8-[4-(4-cyanophenyl)phenoxy]octyl prop-2-enoate
CID 67732032
9-[4-(4-cyanophenyl)phenoxy]-2-methylidenenonanoic acid
CID 66973505
7-[4-(4-cyanophenyl)phenoxy]heptyl prop-2-enoate
CID 67732052
6-(4-cyanophenoxy)hexanoic acid
CID 22388922
6-[4-(4-cyanophenyl)phenoxy]hexyl 2,2-dimethylbutanoate
CID 58939408

Frequently Asked Questions

What is the IUPAC name of [9-[7-[4-(4-cyanophenyl)phenoxy]heptanoyloxy]-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorononyl] 7-[4-(4-cyanophenyl)phenoxy]heptanoate?
The IUPAC name of [9-[7-[4-(4-cyanophenyl)phenoxy]heptanoyloxy]-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorononyl] 7-[4-(4-cyanophenyl)phenoxy]heptanoate (CID 132510517) is [9-[7-[4-(4-cyanophenyl)phenoxy]heptanoyloxy]-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorononyl] 7-[4-(4-cyanophenyl)phenoxy]heptanoate.
What is the SMILES notation for [9-[7-[4-(4-cyanophenyl)phenoxy]heptanoyloxy]-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorononyl] 7-[4-(4-cyanophenyl)phenoxy]heptanoate?
The canonical SMILES for [9-[7-[4-(4-cyanophenyl)phenoxy]heptanoyloxy]-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorononyl] 7-[4-(4-cyanophenyl)phenoxy]heptanoate is N#Cc1ccc(-c2ccc(OCCCCCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COC(=O)CCCCCCOc3ccc(-c4ccc(C#N)cc4)cc3)cc2)cc1.
What is the InChIKey of [9-[7-[4-(4-cyanophenyl)phenoxy]heptanoyloxy]-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorononyl] 7-[4-(4-cyanophenyl)phenoxy]heptanoate?
The InChIKey is UTTDZHFVUSJFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H44F14N2O6/c50-43(51,31-70-41(66)9-5-1-3-7-27-68-39-23-19-37(20-24-39)35-15-11-33(29-64)12-16-35)45(54,55)47(58,59)49(62,63)48(60,61)46(56,57)44(52,53)32-71-42(67)10-6-2-4-8-28-69-40-25-21-38(22-26-40)36-17-13-34(30-65)14-18-36/h11-26H,1-10,27-28,31-32H2.
What are the key properties of [9-[7-[4-(4-cyanophenyl)phenoxy]heptanoyloxy]-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorononyl] 7-[4-(4-cyanophenyl)phenoxy]heptanoate?
[9-[7-[4-(4-cyanophenyl)phenoxy]heptanoyloxy]-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorononyl] 7-[4-(4-cyanophenyl)phenoxy]heptanoate has a molecular weight of 1022.87 g/mol, XLogP of 13.66, 28 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[7-[4-(4-cyanophenyl)phenoxy]heptanoyloxy]-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorononyl] 7-[4-(4-cyanophenyl)phenoxy]heptanoate is sourced from PubChem (CID 132510517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).