(E)-N-(3,4-dihydro-2H-quinolin-1-yl)-1-[5-[(E)-3,4-dihydro-2H-quinolin-1-yliminomethyl]-1-benzofuran-2-yl]-2,2,2-trifluoroethanimine

C29H25F3N4O — CID 20641031

IUPAC(E)-N-(3,4-dihydro-2H-quinolin-1-yl)-1-[5-[(E)-3,4-dihydro-2H-quinolin-1-yliminomethyl]-1-benzofuran-2-yl]-2,2,2-trifluoroethanimine
SMILESFC(F)(F)/C(=N\N1CCCc2ccccc21)c1cc2cc(/C=N/N3CCCc4ccccc43)ccc2o1
InChIInChI=1S/C29H25F3N4O/c30-29(31,32)28(34-36-16-6-10-22-8-2-4-12-25(22)36)27-18-23-17-20(13-14-26(23)37-27)19-33-35-15-5-9-21-7-1-3-11-24(21)35/h1-4,7-8,11-14,17-19H,5-6,9-10,15-16H2/b33-19+,34-28-
InChIKeyCYEOKJMVWOVVTR-YRUGHEOOSA-N
MW502.54 g/mol
LogP6.94
Rot. Bonds4

About (E)-N-(3,4-dihydro-2H-quinolin-1-yl)-1-[5-[(E)-3,4-dihydro-2H-quinolin-1-yliminomethyl]-1-benzofuran-2-yl]-2,2,2-trifluoroethanimine

(E)-N-(3,4-dihydro-2H-quinolin-1-yl)-1-[5-[(E)-3,4-dihydro-2H-quinolin-1-yliminomethyl]-1-benzofuran-2-yl]-2,2,2-trifluoroethanimine (PubChem CID 20641031) has the molecular formula C29H25F3N4O and a molecular weight of 502.54 g/mol. Its IUPAC name is (E)-N-(3,4-dihydro-2H-quinolin-1-yl)-1-[5-[(E)-3,4-dihydro-2H-quinolin-1-yliminomethyl]-1-benzofuran-2-yl]-2,2,2-trifluoroethanimine.

Molecular Properties

Compound Name(E)-N-(3,4-dihydro-2H-quinolin-1-yl)-1-[5-[(E)-3,4-dihydro-2H-quinolin-1-yliminomethyl]-1-benzofuran-2-yl]-2,2,2-trifluoroethanimine
PubChem CID20641031
Molecular FormulaC29H25F3N4O
Molecular Weight502.54 g/mol
Exact Mass502.20
IUPAC Name(E)-N-(3,4-dihydro-2H-quinolin-1-yl)-1-[5-[(E)-3,4-dihydro-2H-quinolin-1-yliminomethyl]-1-benzofuran-2-yl]-2,2,2-trifluoroethanimine
SMILESFC(F)(F)/C(=N\N1CCCc2ccccc21)c1cc2cc(/C=N/N3CCCc4ccccc43)ccc2o1
InChIInChI=1S/C29H25F3N4O/c30-29(31,32)28(34-36-16-6-10-22-8-2-4-12-25(22)36)27-18-23-17-20(13-14-26(23)37-27)19-33-35-15-5-9-21-7-1-3-11-24(21)35/h1-4,7-8,11-14,17-19H,5-6,9-10,15-16H2/b33-19+,34-28-
InChIKeyCYEOKJMVWOVVTR-YRUGHEOOSA-N
XLogP6.94
TPSA44.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.54
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (E)-N-(3,4-dihydro-2H-quinolin-1-yl)-1-[5-[(E)-3,4-dihydro-2H-quinolin-1-yliminomethyl]-1-benzofuran-2-yl]-2,2,2-trifluoroethanimine with MolForge

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Related Compounds

N-phenyl-N-[(E)-[2-[(Z)-N-(N-phenylanilino)-C-(trifluoromethyl)carbonimidoyl]-1-benzofuran-5-yl]methylideneamino]aniline
CID 20641028
(E)-N-(9H-acridin-10-yl)-1-[5-[(E)-9H-acridin-10-yliminomethyl]-1-benzofuran-2-yl]-2,2,2-trifluoroethanimine
CID 20641035
N-[(E)-[1-[5-[(E)-[ethyl(phenyl)hydrazinylidene]methyl]-1-benzofuran-2-yl]-3,3,3-trifluoropropylidene]amino]-N-methylaniline
CID 20641041
N-methyl-N-[(E)-[2-[(Z)-N-(N-methylanilino)-C-(trifluoromethyl)carbonimidoyl]-1-benzofuran-5-yl]methylideneamino]aniline
CID 20641048
N-(3,4-dihydro-2H-quinolin-1-yl)-1-[5-(3,4-dihydro-2H-quinolin-1-yliminomethyl)-1-benzofuran-2-yl]-2,2,2-trifluoroethanimine
CID 53746456
N-methyl-N-[[2-[N-(N-methylanilino)-C-(trifluoromethyl)carbonimidoyl]-1-benzofuran-5-yl]methylideneamino]aniline
CID 53822886
N-phenyl-N-[[2-[N-(N-phenylanilino)-C-(trifluoromethyl)carbonimidoyl]-1-benzofuran-5-yl]methylideneamino]aniline
CID 53957015
N-(9H-acridin-10-yl)-1-[5-(9H-acridin-10-yliminomethyl)-1-benzofuran-2-yl]-2,2,2-trifluoroethanimine
CID 73691602
N-[[1-[5-[[ethyl(phenyl)hydrazinylidene]methyl]-1-benzofuran-2-yl]-3,3,3-trifluoropropylidene]amino]-N-methylaniline
CID 73691605
4-methyl-N-[(E)-[2-[(E)-C-methyl-N-(N-methylanilino)carbonimidoyl]-1-benzofuran-5-yl]methylideneamino]-N-(4-methylphenyl)aniline
CID 20640956
N-[(E)-1-[5-[(E)-3,4-dihydro-2H-quinolin-1-yliminomethyl]-1-benzofuran-2-yl]ethylideneamino]-N-ethyl-4-methylaniline
CID 20641007
N-[(E)-1-[5-[(E)-(diphenylhydrazinylidene)methyl]-1-benzofuran-2-yl]ethylideneamino]-N-ethyl-4-methylaniline
CID 20641011

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3,4-dihydro-2H-quinolin-1-yl)-1-[5-[(E)-3,4-dihydro-2H-quinolin-1-yliminomethyl]-1-benzofuran-2-yl]-2,2,2-trifluoroethanimine?
The IUPAC name of (E)-N-(3,4-dihydro-2H-quinolin-1-yl)-1-[5-[(E)-3,4-dihydro-2H-quinolin-1-yliminomethyl]-1-benzofuran-2-yl]-2,2,2-trifluoroethanimine (CID 20641031) is (E)-N-(3,4-dihydro-2H-quinolin-1-yl)-1-[5-[(E)-3,4-dihydro-2H-quinolin-1-yliminomethyl]-1-benzofuran-2-yl]-2,2,2-trifluoroethanimine.
What is the SMILES notation for (E)-N-(3,4-dihydro-2H-quinolin-1-yl)-1-[5-[(E)-3,4-dihydro-2H-quinolin-1-yliminomethyl]-1-benzofuran-2-yl]-2,2,2-trifluoroethanimine?
The canonical SMILES for (E)-N-(3,4-dihydro-2H-quinolin-1-yl)-1-[5-[(E)-3,4-dihydro-2H-quinolin-1-yliminomethyl]-1-benzofuran-2-yl]-2,2,2-trifluoroethanimine is FC(F)(F)/C(=N\N1CCCc2ccccc21)c1cc2cc(/C=N/N3CCCc4ccccc43)ccc2o1.
What is the InChIKey of (E)-N-(3,4-dihydro-2H-quinolin-1-yl)-1-[5-[(E)-3,4-dihydro-2H-quinolin-1-yliminomethyl]-1-benzofuran-2-yl]-2,2,2-trifluoroethanimine?
The InChIKey is CYEOKJMVWOVVTR-YRUGHEOOSA-N. The full InChI is InChI=1S/C29H25F3N4O/c30-29(31,32)28(34-36-16-6-10-22-8-2-4-12-25(22)36)27-18-23-17-20(13-14-26(23)37-27)19-33-35-15-5-9-21-7-1-3-11-24(21)35/h1-4,7-8,11-14,17-19H,5-6,9-10,15-16H2/b33-19+,34-28-.
What are the key properties of (E)-N-(3,4-dihydro-2H-quinolin-1-yl)-1-[5-[(E)-3,4-dihydro-2H-quinolin-1-yliminomethyl]-1-benzofuran-2-yl]-2,2,2-trifluoroethanimine?
(E)-N-(3,4-dihydro-2H-quinolin-1-yl)-1-[5-[(E)-3,4-dihydro-2H-quinolin-1-yliminomethyl]-1-benzofuran-2-yl]-2,2,2-trifluoroethanimine has a molecular weight of 502.54 g/mol, XLogP of 6.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3,4-dihydro-2H-quinolin-1-yl)-1-[5-[(E)-3,4-dihydro-2H-quinolin-1-yliminomethyl]-1-benzofuran-2-yl]-2,2,2-trifluoroethanimine is sourced from PubChem (CID 20641031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).