N,N-dimethyl-4-[(E)-2-[6-[2-[2-[[3-(trifluoromethoxy)phenyl]methylamino]ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]aniline

C29H30F3N3O4 — CID 90290205

IUPACN,N-dimethyl-4-[(E)-2-[6-[2-[2-[[3-(trifluoromethoxy)phenyl]methylamino]ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]aniline
SMILESCN(C)c1ccc(/C=C/c2nc3ccc(OCCOCCNCc4cccc(OC(F)(F)F)c4)cc3o2)cc1
InChIInChI=1S/C29H30F3N3O4/c1-35(2)23-9-6-21(7-10-23)8-13-28-34-26-12-11-24(19-27(26)38-28)37-17-16-36-15-14-33-20-22-4-3-5-25(18-22)39-29(30,31)32/h3-13,18-19,33H,14-17,20H2,1-2H3/b13-8+
InChIKeyYWVXWWLOMRKPTA-MDWZMJQESA-N
MW541.57 g/mol
LogP6.15
Rot. Bonds13

About N,N-dimethyl-4-[(E)-2-[6-[2-[2-[[3-(trifluoromethoxy)phenyl]methylamino]ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]aniline

N,N-dimethyl-4-[(E)-2-[6-[2-[2-[[3-(trifluoromethoxy)phenyl]methylamino]ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]aniline (PubChem CID 90290205) has the molecular formula C29H30F3N3O4 and a molecular weight of 541.57 g/mol. Its IUPAC name is N,N-dimethyl-4-[(E)-2-[6-[2-[2-[[3-(trifluoromethoxy)phenyl]methylamino]ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[(E)-2-[6-[2-[2-[[3-(trifluoromethoxy)phenyl]methylamino]ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]aniline
PubChem CID90290205
Molecular FormulaC29H30F3N3O4
Molecular Weight541.57 g/mol
Exact Mass541.22
IUPAC NameN,N-dimethyl-4-[(E)-2-[6-[2-[2-[[3-(trifluoromethoxy)phenyl]methylamino]ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]aniline
SMILESCN(C)c1ccc(/C=C/c2nc3ccc(OCCOCCNCc4cccc(OC(F)(F)F)c4)cc3o2)cc1
InChIInChI=1S/C29H30F3N3O4/c1-35(2)23-9-6-21(7-10-23)8-13-28-34-26-12-11-24(19-27(26)38-28)37-17-16-36-15-14-33-20-22-4-3-5-25(18-22)39-29(30,31)32/h3-13,18-19,33H,14-17,20H2,1-2H3/b13-8+
InChIKeyYWVXWWLOMRKPTA-MDWZMJQESA-N
XLogP6.15
TPSA68.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.57
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(E)-2-[6-[2-[2-[[3-(trifluoromethoxy)phenyl]methylamino]ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]aniline?
The IUPAC name of N,N-dimethyl-4-[(E)-2-[6-[2-[2-[[3-(trifluoromethoxy)phenyl]methylamino]ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]aniline (CID 90290205) is N,N-dimethyl-4-[(E)-2-[6-[2-[2-[[3-(trifluoromethoxy)phenyl]methylamino]ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[(E)-2-[6-[2-[2-[[3-(trifluoromethoxy)phenyl]methylamino]ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]aniline?
The canonical SMILES for N,N-dimethyl-4-[(E)-2-[6-[2-[2-[[3-(trifluoromethoxy)phenyl]methylamino]ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]aniline is CN(C)c1ccc(/C=C/c2nc3ccc(OCCOCCNCc4cccc(OC(F)(F)F)c4)cc3o2)cc1.
What is the InChIKey of N,N-dimethyl-4-[(E)-2-[6-[2-[2-[[3-(trifluoromethoxy)phenyl]methylamino]ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]aniline?
The InChIKey is YWVXWWLOMRKPTA-MDWZMJQESA-N. The full InChI is InChI=1S/C29H30F3N3O4/c1-35(2)23-9-6-21(7-10-23)8-13-28-34-26-12-11-24(19-27(26)38-28)37-17-16-36-15-14-33-20-22-4-3-5-25(18-22)39-29(30,31)32/h3-13,18-19,33H,14-17,20H2,1-2H3/b13-8+.
What are the key properties of N,N-dimethyl-4-[(E)-2-[6-[2-[2-[[3-(trifluoromethoxy)phenyl]methylamino]ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]aniline?
N,N-dimethyl-4-[(E)-2-[6-[2-[2-[[3-(trifluoromethoxy)phenyl]methylamino]ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]aniline has a molecular weight of 541.57 g/mol, XLogP of 6.15, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(E)-2-[6-[2-[2-[[3-(trifluoromethoxy)phenyl]methylamino]ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]aniline is sourced from PubChem (CID 90290205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).