N,N-dimethyl-4-[2-nitro-5-[1-(2,4,6-trifluorophenoxy)ethyl]phenoxy]benzamide

C23H19F3N2O5 — CID 164842793

IUPACN,N-dimethyl-4-[2-nitro-5-[1-(2,4,6-trifluorophenoxy)ethyl]phenoxy]benzamide
SMILESCC(Oc1c(F)cc(F)cc1F)c1ccc([N+](=O)[O-])c(Oc2ccc(C(=O)N(C)C)cc2)c1
InChIInChI=1S/C23H19F3N2O5/c1-13(32-22-18(25)11-16(24)12-19(22)26)15-6-9-20(28(30)31)21(10-15)33-17-7-4-14(5-8-17)23(29)27(2)3/h4-13H,1-3H3
InChIKeyZERSPMGQDHEFED-UHFFFAOYSA-N
MW460.41 g/mol
LogP5.65
Rot. Bonds7

About N,N-dimethyl-4-[2-nitro-5-[1-(2,4,6-trifluorophenoxy)ethyl]phenoxy]benzamide

N,N-dimethyl-4-[2-nitro-5-[1-(2,4,6-trifluorophenoxy)ethyl]phenoxy]benzamide (PubChem CID 164842793) has the molecular formula C23H19F3N2O5 and a molecular weight of 460.41 g/mol. Its IUPAC name is N,N-dimethyl-4-[2-nitro-5-[1-(2,4,6-trifluorophenoxy)ethyl]phenoxy]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[2-nitro-5-[1-(2,4,6-trifluorophenoxy)ethyl]phenoxy]benzamide
PubChem CID164842793
Molecular FormulaC23H19F3N2O5
Molecular Weight460.41 g/mol
Exact Mass460.12
IUPAC NameN,N-dimethyl-4-[2-nitro-5-[1-(2,4,6-trifluorophenoxy)ethyl]phenoxy]benzamide
SMILESCC(Oc1c(F)cc(F)cc1F)c1ccc([N+](=O)[O-])c(Oc2ccc(C(=O)N(C)C)cc2)c1
InChIInChI=1S/C23H19F3N2O5/c1-13(32-22-18(25)11-16(24)12-19(22)26)15-6-9-20(28(30)31)21(10-15)33-17-7-4-14(5-8-17)23(29)27(2)3/h4-13H,1-3H3
InChIKeyZERSPMGQDHEFED-UHFFFAOYSA-N
XLogP5.65
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.41
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-3-[2-nitro-5-[1-(2,4,6-trifluorophenoxy)ethyl]phenoxy]benzamide;3-[5-(1-hydroxyethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide;2,4,6-trifluorophenol
CID 167602244
4-[5-[1-[bis(methylamino)phosphoryloxy]ethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide;4-[5-(1-hydroxyethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide
CID 167664974
4-[5-(chloromethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide;2,4-difluorobenzenethiol;4-[5-[(2,4-difluorophenyl)sulfanylmethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide
CID 167642412
3-[5-(1-dicyclopropylphosphoryloxyethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide
CID 171449721
4-[5-[bis(aziridin-1-yl)phosphoryloxymethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide
CID 134259005
(1S)-1-[4-(5-chloro-2-nitrophenoxy)phenyl]ethanol
CID 63374746
1-[4-(4-bromo-5-fluoro-2-nitrophenoxy)phenyl]ethanone
CID 103483323
[4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]phenyl]-piperidin-1-ylmethanone
CID 165016592
3-[5-[(1S)-1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-N-methyl-N-(trideuteriomethyl)benzamide
CID 167561633
1-[4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]phenyl]-2-phenylpropan-1-one
CID 171449710
[3-[4-(dimethylcarbamoyl)phenoxy]-4-nitrophenyl]methylsulfanyl-(3-hydroxypropoxy)-oxophosphanium
CID 164842812
4-(5-chloro-2-nitrophenoxy)benzoic acid
CID 62306362

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[2-nitro-5-[1-(2,4,6-trifluorophenoxy)ethyl]phenoxy]benzamide?
The IUPAC name of N,N-dimethyl-4-[2-nitro-5-[1-(2,4,6-trifluorophenoxy)ethyl]phenoxy]benzamide (CID 164842793) is N,N-dimethyl-4-[2-nitro-5-[1-(2,4,6-trifluorophenoxy)ethyl]phenoxy]benzamide.
What is the SMILES notation for N,N-dimethyl-4-[2-nitro-5-[1-(2,4,6-trifluorophenoxy)ethyl]phenoxy]benzamide?
The canonical SMILES for N,N-dimethyl-4-[2-nitro-5-[1-(2,4,6-trifluorophenoxy)ethyl]phenoxy]benzamide is CC(Oc1c(F)cc(F)cc1F)c1ccc([N+](=O)[O-])c(Oc2ccc(C(=O)N(C)C)cc2)c1.
What is the InChIKey of N,N-dimethyl-4-[2-nitro-5-[1-(2,4,6-trifluorophenoxy)ethyl]phenoxy]benzamide?
The InChIKey is ZERSPMGQDHEFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O5/c1-13(32-22-18(25)11-16(24)12-19(22)26)15-6-9-20(28(30)31)21(10-15)33-17-7-4-14(5-8-17)23(29)27(2)3/h4-13H,1-3H3.
What are the key properties of N,N-dimethyl-4-[2-nitro-5-[1-(2,4,6-trifluorophenoxy)ethyl]phenoxy]benzamide?
N,N-dimethyl-4-[2-nitro-5-[1-(2,4,6-trifluorophenoxy)ethyl]phenoxy]benzamide has a molecular weight of 460.41 g/mol, XLogP of 5.65, 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-nitro-5-[1-(2,4,6-trifluorophenoxy)ethyl]phenoxy]benzamide is sourced from PubChem (CID 164842793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).