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

C25H21F3N2O3 — CID 74324398

IUPACN,N-dimethyl-4-[2-[6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,3-benzoxazol-2-yl]ethenyl]aniline
SMILESCN(C)c1ccc(C=Cc2nc3ccc(OCc4ccc(OC(F)(F)F)cc4)cc3o2)cc1
InChIInChI=1S/C25H21F3N2O3/c1-30(2)19-8-3-17(4-9-19)7-14-24-29-22-13-12-21(15-23(22)32-24)31-16-18-5-10-20(11-6-18)33-25(26,27)28/h3-15H,16H2,1-2H3
InChIKeyRPDQFGBVYKHDEI-UHFFFAOYSA-N
MW454.45 g/mol
LogP6.54
Rot. Bonds7

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

N,N-dimethyl-4-[2-[6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,3-benzoxazol-2-yl]ethenyl]aniline (PubChem CID 74324398) has the molecular formula C25H21F3N2O3 and a molecular weight of 454.45 g/mol. Its IUPAC name is N,N-dimethyl-4-[2-[6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,3-benzoxazol-2-yl]ethenyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[2-[6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,3-benzoxazol-2-yl]ethenyl]aniline
PubChem CID74324398
Molecular FormulaC25H21F3N2O3
Molecular Weight454.45 g/mol
Exact Mass454.15
IUPAC NameN,N-dimethyl-4-[2-[6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,3-benzoxazol-2-yl]ethenyl]aniline
SMILESCN(C)c1ccc(C=Cc2nc3ccc(OCc4ccc(OC(F)(F)F)cc4)cc3o2)cc1
InChIInChI=1S/C25H21F3N2O3/c1-30(2)19-8-3-17(4-9-19)7-14-24-29-22-13-12-21(15-23(22)32-24)31-16-18-5-10-20(11-6-18)33-25(26,27)28/h3-15H,16H2,1-2H3
InChIKeyRPDQFGBVYKHDEI-UHFFFAOYSA-N
XLogP6.54
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.45
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(6-Hydroxynaphthalen-1-yl)benzo(d)oxazol-6-ol
CID 10062042
2-(2-Adamantylidenemethyl)-1,3-benzoxazol-6-ol
CID 22733402
2-(4-Hydroxyphenyl)benzo[d]oxazol-6-ol
CID 135471161
4-(6-Hydroxy-benzooxazol-2-yl)-benzene-1,3-diol
CID 135522275
2-(3-Fluoro-4-hydroxy-phenyl)-benzooxazol-6-ol
CID 135528621
Sulfamic acid 2-adamantan-2-ylidenemethyl-benzooxazol-6-yl ester
CID 9820272
N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-4-phenylmethoxybenzamide
CID 4282462
Nocarbenzoxazole G
CID 137133304
6-Methoxy-2-methylbenzoxazole
CID 90329
2-(4-Methoxyphenyl)benzo[d]oxazole
CID 483837
5-ethyl-3-[(4-methoxy-1,3-benzoxazol-2-yl)methylamino]-6-methyl-1H-pyridin-2-one
CID 454414
2-Naphthalen-1-yl-benzooxazol-6-ol
CID 10244394

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[2-[6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,3-benzoxazol-2-yl]ethenyl]aniline?
The IUPAC name of N,N-dimethyl-4-[2-[6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,3-benzoxazol-2-yl]ethenyl]aniline (CID 74324398) is N,N-dimethyl-4-[2-[6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,3-benzoxazol-2-yl]ethenyl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[2-[6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,3-benzoxazol-2-yl]ethenyl]aniline?
The canonical SMILES for N,N-dimethyl-4-[2-[6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,3-benzoxazol-2-yl]ethenyl]aniline is CN(C)c1ccc(C=Cc2nc3ccc(OCc4ccc(OC(F)(F)F)cc4)cc3o2)cc1.
What is the InChIKey of N,N-dimethyl-4-[2-[6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,3-benzoxazol-2-yl]ethenyl]aniline?
The InChIKey is RPDQFGBVYKHDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O3/c1-30(2)19-8-3-17(4-9-19)7-14-24-29-22-13-12-21(15-23(22)32-24)31-16-18-5-10-20(11-6-18)33-25(26,27)28/h3-15H,16H2,1-2H3.
What are the key properties of N,N-dimethyl-4-[2-[6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,3-benzoxazol-2-yl]ethenyl]aniline?
N,N-dimethyl-4-[2-[6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,3-benzoxazol-2-yl]ethenyl]aniline has a molecular weight of 454.45 g/mol, XLogP of 6.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[2-[6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,3-benzoxazol-2-yl]ethenyl]aniline is sourced from PubChem (CID 74324398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).