1-O-[4-[4-(4-cyanophenoxy)carbonylphenoxy]butyl] 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-[2,5-dihydroxy-4-[3-[3-[3-[3-[3-[3-(3-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]-2-methyl-3-oxopropyl]-1-phenylpyrrol-3-yl]-4-ethylpentanedioate

C65H79F13N2O17 — CID 91197192

IUPAC1-O-[4-[4-(4-cyanophenoxy)carbonylphenoxy]butyl] 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-[2,5-dihydroxy-4-[3-[3-[3-[3-[3-[3-(3-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]-2-methyl-3-oxopropyl]-1-phenylpyrrol-3-yl]-4-ethylpentanedioate
SMILESCCC(CC(C(=O)OCCCCOc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1)c1c(CC(C)C(=O)OCCCOCCCOCCCOCCCOCCCOCCCO)c(O)n(-c2ccccc2)c1O)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C65H79F13N2O17/c1-3-46(57(85)96-40-25-60(66,67)61(68,69)62(70,71)63(72,73)64(74,75)65(76,77)78)42-52(59(87)95-38-8-7-37-93-49-23-19-47(20-24-49)58(86)97-50-21-17-45(43-79)18-22-50)53-51(54(82)80(55(53)83)48-15-5-4-6-16-48)41-44(2)56(84)94-39-14-36-92-35-13-34-91-33-12-32-90-31-11-30-89-29-10-28-88-27-9-26-81/h4-6,15-24,44,46,52,81-83H,3,7-14,25-42H2,1-2H3
InChIKeyLLCZFIQBPHTREY-UHFFFAOYSA-N
MW1407.32 g/mol
LogP12.69
Rot. Bonds48

About 1-O-[4-[4-(4-cyanophenoxy)carbonylphenoxy]butyl] 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-[2,5-dihydroxy-4-[3-[3-[3-[3-[3-[3-(3-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]-2-methyl-3-oxopropyl]-1-phenylpyrrol-3-yl]-4-ethylpentanedioate

1-O-[4-[4-(4-cyanophenoxy)carbonylphenoxy]butyl] 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-[2,5-dihydroxy-4-[3-[3-[3-[3-[3-[3-(3-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]-2-methyl-3-oxopropyl]-1-phenylpyrrol-3-yl]-4-ethylpentanedioate (PubChem CID 91197192) has the molecular formula C65H79F13N2O17 and a molecular weight of 1407.32 g/mol. Its IUPAC name is 1-O-[4-[4-(4-cyanophenoxy)carbonylphenoxy]butyl] 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-[2,5-dihydroxy-4-[3-[3-[3-[3-[3-[3-(3-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]-2-methyl-3-oxopropyl]-1-phenylpyrrol-3-yl]-4-ethylpentanedioate.

Molecular Properties

Compound Name1-O-[4-[4-(4-cyanophenoxy)carbonylphenoxy]butyl] 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-[2,5-dihydroxy-4-[3-[3-[3-[3-[3-[3-(3-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]-2-methyl-3-oxopropyl]-1-phenylpyrrol-3-yl]-4-ethylpentanedioate
PubChem CID91197192
Molecular FormulaC65H79F13N2O17
Molecular Weight1407.32 g/mol
Exact Mass1406.52
IUPAC Name1-O-[4-[4-(4-cyanophenoxy)carbonylphenoxy]butyl] 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-[2,5-dihydroxy-4-[3-[3-[3-[3-[3-[3-(3-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]-2-methyl-3-oxopropyl]-1-phenylpyrrol-3-yl]-4-ethylpentanedioate
SMILESCCC(CC(C(=O)OCCCCOc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1)c1c(CC(C)C(=O)OCCCOCCCOCCCOCCCOCCCOCCCO)c(O)n(-c2ccccc2)c1O)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C65H79F13N2O17/c1-3-46(57(85)96-40-25-60(66,67)61(68,69)62(70,71)63(72,73)64(74,75)65(76,77)78)42-52(59(87)95-38-8-7-37-93-49-23-19-47(20-24-49)58(86)97-50-21-17-45(43-79)18-22-50)53-51(54(82)80(55(53)83)48-15-5-4-6-16-48)41-44(2)56(84)94-39-14-36-92-35-13-34-91-33-12-32-90-31-11-30-89-29-10-28-88-27-9-26-81/h4-6,15-24,44,46,52,81-83H,3,7-14,25-42H2,1-2H3
InChIKeyLLCZFIQBPHTREY-UHFFFAOYSA-N
XLogP12.69
TPSA249.99 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds48
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001407.32
LogP ≤ 512.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 1-O-[4-[4-(4-cyanophenoxy)carbonylphenoxy]butyl] 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-[2,5-dihydroxy-4-[3-[3-[3-[3-[3-[3-(3-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]-2-methyl-3-oxopropyl]-1-phenylpyrrol-3-yl]-4-ethylpentanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-[4-[4-(4-cyanophenoxy)carbonylphenoxy]butyl] 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-[2,5-dihydroxy-4-[3-[3-[3-[3-[3-[3-(3-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]-2-methyl-3-oxopropyl]-1-phenylpyrrol-3-yl]-4-ethylpentanedioate?
The IUPAC name of 1-O-[4-[4-(4-cyanophenoxy)carbonylphenoxy]butyl] 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-[2,5-dihydroxy-4-[3-[3-[3-[3-[3-[3-(3-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]-2-methyl-3-oxopropyl]-1-phenylpyrrol-3-yl]-4-ethylpentanedioate (CID 91197192) is 1-O-[4-[4-(4-cyanophenoxy)carbonylphenoxy]butyl] 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-[2,5-dihydroxy-4-[3-[3-[3-[3-[3-[3-(3-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]-2-methyl-3-oxopropyl]-1-phenylpyrrol-3-yl]-4-ethylpentanedioate.
What is the SMILES notation for 1-O-[4-[4-(4-cyanophenoxy)carbonylphenoxy]butyl] 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-[2,5-dihydroxy-4-[3-[3-[3-[3-[3-[3-(3-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]-2-methyl-3-oxopropyl]-1-phenylpyrrol-3-yl]-4-ethylpentanedioate?
The canonical SMILES for 1-O-[4-[4-(4-cyanophenoxy)carbonylphenoxy]butyl] 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-[2,5-dihydroxy-4-[3-[3-[3-[3-[3-[3-(3-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]-2-methyl-3-oxopropyl]-1-phenylpyrrol-3-yl]-4-ethylpentanedioate is CCC(CC(C(=O)OCCCCOc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1)c1c(CC(C)C(=O)OCCCOCCCOCCCOCCCOCCCOCCCO)c(O)n(-c2ccccc2)c1O)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-O-[4-[4-(4-cyanophenoxy)carbonylphenoxy]butyl] 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-[2,5-dihydroxy-4-[3-[3-[3-[3-[3-[3-(3-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]-2-methyl-3-oxopropyl]-1-phenylpyrrol-3-yl]-4-ethylpentanedioate?
The InChIKey is LLCZFIQBPHTREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H79F13N2O17/c1-3-46(57(85)96-40-25-60(66,67)61(68,69)62(70,71)63(72,73)64(74,75)65(76,77)78)42-52(59(87)95-38-8-7-37-93-49-23-19-47(20-24-49)58(86)97-50-21-17-45(43-79)18-22-50)53-51(54(82)80(55(53)83)48-15-5-4-6-16-48)41-44(2)56(84)94-39-14-36-92-35-13-34-91-33-12-32-90-31-11-30-89-29-10-28-88-27-9-26-81/h4-6,15-24,44,46,52,81-83H,3,7-14,25-42H2,1-2H3.
What are the key properties of 1-O-[4-[4-(4-cyanophenoxy)carbonylphenoxy]butyl] 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-[2,5-dihydroxy-4-[3-[3-[3-[3-[3-[3-(3-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]-2-methyl-3-oxopropyl]-1-phenylpyrrol-3-yl]-4-ethylpentanedioate?
1-O-[4-[4-(4-cyanophenoxy)carbonylphenoxy]butyl] 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-[2,5-dihydroxy-4-[3-[3-[3-[3-[3-[3-(3-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]-2-methyl-3-oxopropyl]-1-phenylpyrrol-3-yl]-4-ethylpentanedioate has a molecular weight of 1407.32 g/mol, XLogP of 12.69, 48 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[4-[4-(4-cyanophenoxy)carbonylphenoxy]butyl] 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-[2,5-dihydroxy-4-[3-[3-[3-[3-[3-[3-(3-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]-2-methyl-3-oxopropyl]-1-phenylpyrrol-3-yl]-4-ethylpentanedioate is sourced from PubChem (CID 91197192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).