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

C26H25ClF3N3O3 — CID 25255354

IUPACN,N-dimethyl-4-[(E)-2-[6-[2-[4-(trifluoromethoxy)anilino]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]aniline;hydrochloride
SMILESCN(C)c1ccc(/C=C/c2nc3ccc(OCCNc4ccc(OC(F)(F)F)cc4)cc3o2)cc1.Cl
InChIInChI=1S/C26H24F3N3O3.ClH/c1-32(2)20-8-3-18(4-9-20)5-14-25-31-23-13-12-22(17-24(23)34-25)33-16-15-30-19-6-10-21(11-7-19)35-26(27,28)29;/h3-14,17,30H,15-16H2,1-2H3;1H/b14-5+;
InChIKeyRFNISCIQCHKZAT-OCSIRBNJSA-N
MW519.95 g/mol
LogP6.88
Rot. Bonds9

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

N,N-dimethyl-4-[(E)-2-[6-[2-[4-(trifluoromethoxy)anilino]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]aniline;hydrochloride (PubChem CID 25255354) has the molecular formula C26H25ClF3N3O3 and a molecular weight of 519.95 g/mol. Its IUPAC name is N,N-dimethyl-4-[(E)-2-[6-[2-[4-(trifluoromethoxy)anilino]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]aniline;hydrochloride.

Molecular Properties

Compound NameN,N-dimethyl-4-[(E)-2-[6-[2-[4-(trifluoromethoxy)anilino]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]aniline;hydrochloride
PubChem CID25255354
Molecular FormulaC26H25ClF3N3O3
Molecular Weight519.95 g/mol
Exact Mass519.15
IUPAC NameN,N-dimethyl-4-[(E)-2-[6-[2-[4-(trifluoromethoxy)anilino]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]aniline;hydrochloride
SMILESCN(C)c1ccc(/C=C/c2nc3ccc(OCCNc4ccc(OC(F)(F)F)cc4)cc3o2)cc1.Cl
InChIInChI=1S/C26H24F3N3O3.ClH/c1-32(2)20-8-3-18(4-9-20)5-14-25-31-23-13-12-22(17-24(23)34-25)33-16-15-30-19-6-10-21(11-7-19)35-26(27,28)29;/h3-14,17,30H,15-16H2,1-2H3;1H/b14-5+;
InChIKeyRFNISCIQCHKZAT-OCSIRBNJSA-N
XLogP6.88
TPSA59.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.95
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-4-[2-[6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,3-benzoxazol-2-yl]ethenyl]aniline
CID 74324398
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
N,N-dimethyl-4-[(E)-2-[6-[2-[2-[[3-(trifluoromethoxy)phenyl]methylamino]ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]aniline
CID 90290205
4-[(E)-2-[6-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]-N,N-dimethylaniline;hydrochloride
CID 24815823
41-[[2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzoxazol-6-yl]oxy]-1,1,1-trifluorohentetracontane-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecone
CID 135349915
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
4-[(E)-2-[6-[2-[2-(benzylamino)ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]-N,N-dimethylaniline
CID 24816014
4-[(E)-2-[6-(4-fluorobutoxy)-1,3-benzoxazol-2-yl]ethenyl]-N-methylaniline
CID 142842122
1-[2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzoxazol-6-yl]propan-2-yloxy]-2-methylpropan-2-ol
CID 89382995
2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzoxazol-6-ol
CID 69474101
5-[(E)-2-[6-(2-fluoroethoxy)-1,3-benzoxazol-2-yl]ethenyl]-N,N-dimethyl-1,3-thiazol-2-amine
CID 10404577
1-N-[2-(4-chlorophenoxy)ethyl]-4-N,4-N-dimethylbenzene-1,4-diamine
CID 82096386

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(E)-2-[6-[2-[4-(trifluoromethoxy)anilino]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]aniline;hydrochloride?
The IUPAC name of N,N-dimethyl-4-[(E)-2-[6-[2-[4-(trifluoromethoxy)anilino]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]aniline;hydrochloride (CID 25255354) is N,N-dimethyl-4-[(E)-2-[6-[2-[4-(trifluoromethoxy)anilino]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]aniline;hydrochloride.
What is the SMILES notation for N,N-dimethyl-4-[(E)-2-[6-[2-[4-(trifluoromethoxy)anilino]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]aniline;hydrochloride?
The canonical SMILES for N,N-dimethyl-4-[(E)-2-[6-[2-[4-(trifluoromethoxy)anilino]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]aniline;hydrochloride is CN(C)c1ccc(/C=C/c2nc3ccc(OCCNc4ccc(OC(F)(F)F)cc4)cc3o2)cc1.Cl.
What is the InChIKey of N,N-dimethyl-4-[(E)-2-[6-[2-[4-(trifluoromethoxy)anilino]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]aniline;hydrochloride?
The InChIKey is RFNISCIQCHKZAT-OCSIRBNJSA-N. The full InChI is InChI=1S/C26H24F3N3O3.ClH/c1-32(2)20-8-3-18(4-9-20)5-14-25-31-23-13-12-22(17-24(23)34-25)33-16-15-30-19-6-10-21(11-7-19)35-26(27,28)29;/h3-14,17,30H,15-16H2,1-2H3;1H/b14-5+;.
What are the key properties of N,N-dimethyl-4-[(E)-2-[6-[2-[4-(trifluoromethoxy)anilino]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]aniline;hydrochloride?
N,N-dimethyl-4-[(E)-2-[6-[2-[4-(trifluoromethoxy)anilino]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]aniline;hydrochloride has a molecular weight of 519.95 g/mol, XLogP of 6.88, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(E)-2-[6-[2-[4-(trifluoromethoxy)anilino]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]aniline;hydrochloride is sourced from PubChem (CID 25255354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).