N,N-dimethyl-4-[2-[6-[2-[2-[2-[2-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]aniline

C33H45F3N2O9 — CID 78144648

IUPACN,N-dimethyl-4-[2-[6-[2-[2-[2-[2-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]aniline
SMILESCN(C)c1ccc(C=Cc2nc3ccc(OCCOCCOCCOCCOCCOCCOCCOCC(F)(F)F)cc3o2)cc1
InChIInChI=1S/C33H45F3N2O9/c1-38(2)28-6-3-27(4-7-28)5-10-32-37-30-9-8-29(25-31(30)47-32)46-24-23-44-20-19-42-16-15-40-12-11-39-13-14-41-17-18-43-21-22-45-26-33(34,35)36/h3-10,25H,11-24,26H2,1-2H3
InChIKeyOETXVWLVVLZBSJ-UHFFFAOYSA-N
MW670.72 g/mol
LogP5.12
Rot. Bonds26

About N,N-dimethyl-4-[2-[6-[2-[2-[2-[2-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]aniline

N,N-dimethyl-4-[2-[6-[2-[2-[2-[2-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]aniline (PubChem CID 78144648) has the molecular formula C33H45F3N2O9 and a molecular weight of 670.72 g/mol. Its IUPAC name is N,N-dimethyl-4-[2-[6-[2-[2-[2-[2-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[2-[6-[2-[2-[2-[2-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]aniline
PubChem CID78144648
Molecular FormulaC33H45F3N2O9
Molecular Weight670.72 g/mol
Exact Mass670.31
IUPAC NameN,N-dimethyl-4-[2-[6-[2-[2-[2-[2-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]aniline
SMILESCN(C)c1ccc(C=Cc2nc3ccc(OCCOCCOCCOCCOCCOCCOCCOCC(F)(F)F)cc3o2)cc1
InChIInChI=1S/C33H45F3N2O9/c1-38(2)28-6-3-27(4-7-28)5-10-32-37-30-9-8-29(25-31(30)47-32)46-24-23-44-20-19-42-16-15-40-12-11-39-13-14-41-17-18-43-21-22-45-26-33(34,35)36/h3-10,25H,11-24,26H2,1-2H3
InChIKeyOETXVWLVVLZBSJ-UHFFFAOYSA-N
XLogP5.12
TPSA103.11 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500670.72
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[2-[6-[2-[2-[2-[2-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]aniline?
The IUPAC name of N,N-dimethyl-4-[2-[6-[2-[2-[2-[2-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]aniline (CID 78144648) is N,N-dimethyl-4-[2-[6-[2-[2-[2-[2-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[2-[6-[2-[2-[2-[2-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]aniline?
The canonical SMILES for N,N-dimethyl-4-[2-[6-[2-[2-[2-[2-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]aniline is CN(C)c1ccc(C=Cc2nc3ccc(OCCOCCOCCOCCOCCOCCOCCOCC(F)(F)F)cc3o2)cc1.
What is the InChIKey of N,N-dimethyl-4-[2-[6-[2-[2-[2-[2-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]aniline?
The InChIKey is OETXVWLVVLZBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45F3N2O9/c1-38(2)28-6-3-27(4-7-28)5-10-32-37-30-9-8-29(25-31(30)47-32)46-24-23-44-20-19-42-16-15-40-12-11-39-13-14-41-17-18-43-21-22-45-26-33(34,35)36/h3-10,25H,11-24,26H2,1-2H3.
What are the key properties of N,N-dimethyl-4-[2-[6-[2-[2-[2-[2-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]aniline?
N,N-dimethyl-4-[2-[6-[2-[2-[2-[2-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]aniline has a molecular weight of 670.72 g/mol, XLogP of 5.12, 26 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[2-[6-[2-[2-[2-[2-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]aniline is sourced from PubChem (CID 78144648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).