1-O-[6-[4-[4-[5-[4-(N-phenylanilino)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]phenoxy]hexyl] 5-O-[11-[4-[4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]phenoxy]undecyl] 2-ethyl-2,4,4-trimethylpentanedioate

C80H84F3N5O8 — CID 89253977

IUPAC1-O-[6-[4-[4-[5-[4-(N-phenylanilino)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]phenoxy]hexyl] 5-O-[11-[4-[4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]phenoxy]undecyl] 2-ethyl-2,4,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OCCCCCCCCCCCOc1ccc(-c2ccc(-c3nnc(-c4ccc(C(F)(F)F)cc4)o3)cc2)cc1)C(=O)OCCCCCCOc1ccc(-c2ccc(-c3nnc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)o3)cc2)cc1
InChIInChI=1S/C80H84F3N5O8/c1-5-79(4,57-78(2,3)76(89)93-55-23-12-10-8-6-7-9-11-21-53-91-70-49-41-60(42-50-70)58-29-33-62(34-30-58)72-84-86-74(95-72)64-37-45-66(46-38-64)80(81,82)83)77(90)94-56-24-14-13-22-54-92-71-51-43-61(44-52-71)59-31-35-63(36-32-59)73-85-87-75(96-73)65-39-47-69(48-40-65)88(67-25-17-15-18-26-67)68-27-19-16-20-28-68/h15-20,25-52H,5-14,21-24,53-57H2,1-4H3
InChIKeyNTUABSYUMAGDAN-UHFFFAOYSA-N
MW1300.57 g/mol
LogP21.39
Rot. Bonds35

About 1-O-[6-[4-[4-[5-[4-(N-phenylanilino)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]phenoxy]hexyl] 5-O-[11-[4-[4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]phenoxy]undecyl] 2-ethyl-2,4,4-trimethylpentanedioate

1-O-[6-[4-[4-[5-[4-(N-phenylanilino)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]phenoxy]hexyl] 5-O-[11-[4-[4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]phenoxy]undecyl] 2-ethyl-2,4,4-trimethylpentanedioate (PubChem CID 89253977) has the molecular formula C80H84F3N5O8 and a molecular weight of 1300.57 g/mol. Its IUPAC name is 1-O-[6-[4-[4-[5-[4-(N-phenylanilino)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]phenoxy]hexyl] 5-O-[11-[4-[4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]phenoxy]undecyl] 2-ethyl-2,4,4-trimethylpentanedioate.

Molecular Properties

Compound Name1-O-[6-[4-[4-[5-[4-(N-phenylanilino)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]phenoxy]hexyl] 5-O-[11-[4-[4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]phenoxy]undecyl] 2-ethyl-2,4,4-trimethylpentanedioate
PubChem CID89253977
Molecular FormulaC80H84F3N5O8
Molecular Weight1300.57 g/mol
Exact Mass1299.63
IUPAC Name1-O-[6-[4-[4-[5-[4-(N-phenylanilino)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]phenoxy]hexyl] 5-O-[11-[4-[4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]phenoxy]undecyl] 2-ethyl-2,4,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OCCCCCCCCCCCOc1ccc(-c2ccc(-c3nnc(-c4ccc(C(F)(F)F)cc4)o3)cc2)cc1)C(=O)OCCCCCCOc1ccc(-c2ccc(-c3nnc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)o3)cc2)cc1
InChIInChI=1S/C80H84F3N5O8/c1-5-79(4,57-78(2,3)76(89)93-55-23-12-10-8-6-7-9-11-21-53-91-70-49-41-60(42-50-70)58-29-33-62(34-30-58)72-84-86-74(95-72)64-37-45-66(46-38-64)80(81,82)83)77(90)94-56-24-14-13-22-54-92-71-51-43-61(44-52-71)59-31-35-63(36-32-59)73-85-87-75(96-73)65-39-47-69(48-40-65)88(67-25-17-15-18-26-67)68-27-19-16-20-28-68/h15-20,25-52H,5-14,21-24,53-57H2,1-4H3
InChIKeyNTUABSYUMAGDAN-UHFFFAOYSA-N
XLogP21.39
TPSA152.14 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds35
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001300.57
LogP ≤ 521.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-O-[6-[4-[4-[5-[4-(N-phenylanilino)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]phenoxy]hexyl] 5-O-[11-[4-[4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]phenoxy]undecyl] 2-ethyl-2,4,4-trimethylpentanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-[6-[4-[4-[5-[4-(N-phenylanilino)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]phenoxy]hexyl] 5-O-[11-[4-[4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]phenoxy]undecyl] 2-ethyl-2,4,4-trimethylpentanedioate?
The IUPAC name of 1-O-[6-[4-[4-[5-[4-(N-phenylanilino)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]phenoxy]hexyl] 5-O-[11-[4-[4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]phenoxy]undecyl] 2-ethyl-2,4,4-trimethylpentanedioate (CID 89253977) is 1-O-[6-[4-[4-[5-[4-(N-phenylanilino)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]phenoxy]hexyl] 5-O-[11-[4-[4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]phenoxy]undecyl] 2-ethyl-2,4,4-trimethylpentanedioate.
What is the SMILES notation for 1-O-[6-[4-[4-[5-[4-(N-phenylanilino)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]phenoxy]hexyl] 5-O-[11-[4-[4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]phenoxy]undecyl] 2-ethyl-2,4,4-trimethylpentanedioate?
The canonical SMILES for 1-O-[6-[4-[4-[5-[4-(N-phenylanilino)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]phenoxy]hexyl] 5-O-[11-[4-[4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]phenoxy]undecyl] 2-ethyl-2,4,4-trimethylpentanedioate is CCC(C)(CC(C)(C)C(=O)OCCCCCCCCCCCOc1ccc(-c2ccc(-c3nnc(-c4ccc(C(F)(F)F)cc4)o3)cc2)cc1)C(=O)OCCCCCCOc1ccc(-c2ccc(-c3nnc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)o3)cc2)cc1.
What is the InChIKey of 1-O-[6-[4-[4-[5-[4-(N-phenylanilino)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]phenoxy]hexyl] 5-O-[11-[4-[4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]phenoxy]undecyl] 2-ethyl-2,4,4-trimethylpentanedioate?
The InChIKey is NTUABSYUMAGDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H84F3N5O8/c1-5-79(4,57-78(2,3)76(89)93-55-23-12-10-8-6-7-9-11-21-53-91-70-49-41-60(42-50-70)58-29-33-62(34-30-58)72-84-86-74(95-72)64-37-45-66(46-38-64)80(81,82)83)77(90)94-56-24-14-13-22-54-92-71-51-43-61(44-52-71)59-31-35-63(36-32-59)73-85-87-75(96-73)65-39-47-69(48-40-65)88(67-25-17-15-18-26-67)68-27-19-16-20-28-68/h15-20,25-52H,5-14,21-24,53-57H2,1-4H3.
What are the key properties of 1-O-[6-[4-[4-[5-[4-(N-phenylanilino)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]phenoxy]hexyl] 5-O-[11-[4-[4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]phenoxy]undecyl] 2-ethyl-2,4,4-trimethylpentanedioate?
1-O-[6-[4-[4-[5-[4-(N-phenylanilino)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]phenoxy]hexyl] 5-O-[11-[4-[4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]phenoxy]undecyl] 2-ethyl-2,4,4-trimethylpentanedioate has a molecular weight of 1300.57 g/mol, XLogP of 21.39, 35 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[6-[4-[4-[5-[4-(N-phenylanilino)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]phenoxy]hexyl] 5-O-[11-[4-[4-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]phenoxy]undecyl] 2-ethyl-2,4,4-trimethylpentanedioate is sourced from PubChem (CID 89253977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).