4-[(E)-2-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]-N,N-dimethylaniline

C50H69F6N3O13 — CID 118569733

IUPAC4-[(E)-2-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/C=C/c2nc3ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3o2)cc1
InChIInChI=1S/C50H69F6N3O13/c1-59(2)44-6-3-40(4-7-44)5-10-48-58-46-9-8-45(38-47(46)72-48)71-34-33-70-32-31-69-30-29-68-28-27-67-26-25-66-24-23-65-22-21-64-20-19-63-18-17-62-16-15-61-14-13-60-12-11-57-39-41-35-42(49(51,52)53)37-43(36-41)50(54,55)56/h3-10,35-38,57H,11-34,39H2,1-2H3/b10-5+
InChIKeyVFPSXGBVZCFNNH-BJMVGYQFSA-N
MW1034.10 g/mol
LogP7.45
Rot. Bonds42

About 4-[(E)-2-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]-N,N-dimethylaniline

4-[(E)-2-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]-N,N-dimethylaniline (PubChem CID 118569733) has the molecular formula C50H69F6N3O13 and a molecular weight of 1034.10 g/mol. Its IUPAC name is 4-[(E)-2-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(E)-2-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]-N,N-dimethylaniline
PubChem CID118569733
Molecular FormulaC50H69F6N3O13
Molecular Weight1034.10 g/mol
Exact Mass1033.47
IUPAC Name4-[(E)-2-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/C=C/c2nc3ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3o2)cc1
InChIInChI=1S/C50H69F6N3O13/c1-59(2)44-6-3-40(4-7-44)5-10-48-58-46-9-8-45(38-47(46)72-48)71-34-33-70-32-31-69-30-29-68-28-27-67-26-25-66-24-23-65-22-21-64-20-19-63-18-17-62-16-15-61-14-13-60-12-11-57-39-41-35-42(49(51,52)53)37-43(36-41)50(54,55)56/h3-10,35-38,57H,11-34,39H2,1-2H3/b10-5+
InChIKeyVFPSXGBVZCFNNH-BJMVGYQFSA-N
XLogP7.45
TPSA152.06 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds42
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001034.10
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[(E)-2-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]-N,N-dimethylaniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(E)-2-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]-N,N-dimethylaniline (CID 118569733) is 4-[(E)-2-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(E)-2-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(E)-2-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]-N,N-dimethylaniline is CN(C)c1ccc(/C=C/c2nc3ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3o2)cc1.
What is the InChIKey of 4-[(E)-2-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]-N,N-dimethylaniline?
The InChIKey is VFPSXGBVZCFNNH-BJMVGYQFSA-N. The full InChI is InChI=1S/C50H69F6N3O13/c1-59(2)44-6-3-40(4-7-44)5-10-48-58-46-9-8-45(38-47(46)72-48)71-34-33-70-32-31-69-30-29-68-28-27-67-26-25-66-24-23-65-22-21-64-20-19-63-18-17-62-16-15-61-14-13-60-12-11-57-39-41-35-42(49(51,52)53)37-43(36-41)50(54,55)56/h3-10,35-38,57H,11-34,39H2,1-2H3/b10-5+.
What are the key properties of 4-[(E)-2-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]-N,N-dimethylaniline?
4-[(E)-2-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]-N,N-dimethylaniline has a molecular weight of 1034.10 g/mol, XLogP of 7.45, 42 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]-N,N-dimethylaniline is sourced from PubChem (CID 118569733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).