dipotassium;acetonitrile;4-ethyl-2-methoxy-1-[4-nitro-2-(trifluoromethyl)phenoxy]benzene;4-ethyl-2-methoxyphenol;1-fluoro-4-nitro-2-(trifluoromethyl)benzene;hydride;oxido formate

C35H34F7K2N3O11 — CID 157208110

IUPACdipotassium;acetonitrile;4-ethyl-2-methoxy-1-[4-nitro-2-(trifluoromethyl)phenoxy]benzene;4-ethyl-2-methoxyphenol;1-fluoro-4-nitro-2-(trifluoromethyl)benzene;hydride;oxido formate
SMILESCC#N.CCc1ccc(O)c(OC)c1.CCc1ccc(Oc2ccc([N+](=O)[O-])cc2C(F)(F)F)c(OC)c1.O=CO[O-].O=[N+]([O-])c1ccc(F)c(C(F)(F)F)c1.[H-].[K+].[K+]
InChIInChI=1S/C16H14F3NO4.C9H12O2.C7H3F4NO2.C2H3N.CH2O3.2K.H/c1-3-10-4-6-14(15(8-10)23-2)24-13-7-5-11(20(21)22)9-12(13)16(17,18)19;1-3-7-4-5-8(10)9(6-7)11-2;8-6-2-1-4(12(13)14)3-5(6)7(9,10)11;1-2-3;2-1-4-3;;;/h4-9H,3H2,1-2H3;4-6,10H,3H2,1-2H3;1-3H;1H3;1,3H;;;/q;;;;;2*+1;-1/p-1
InChIKeyKYQBXAADLCJSDH-UHFFFAOYSA-M
MW883.85 g/mol
LogP2.78
Rot. Bonds9

About dipotassium;acetonitrile;4-ethyl-2-methoxy-1-[4-nitro-2-(trifluoromethyl)phenoxy]benzene;4-ethyl-2-methoxyphenol;1-fluoro-4-nitro-2-(trifluoromethyl)benzene;hydride;oxido formate

dipotassium;acetonitrile;4-ethyl-2-methoxy-1-[4-nitro-2-(trifluoromethyl)phenoxy]benzene;4-ethyl-2-methoxyphenol;1-fluoro-4-nitro-2-(trifluoromethyl)benzene;hydride;oxido formate (PubChem CID 157208110) has the molecular formula C35H34F7K2N3O11 and a molecular weight of 883.85 g/mol. Its IUPAC name is dipotassium;acetonitrile;4-ethyl-2-methoxy-1-[4-nitro-2-(trifluoromethyl)phenoxy]benzene;4-ethyl-2-methoxyphenol;1-fluoro-4-nitro-2-(trifluoromethyl)benzene;hydride;oxido formate.

Molecular Properties

Compound Namedipotassium;acetonitrile;4-ethyl-2-methoxy-1-[4-nitro-2-(trifluoromethyl)phenoxy]benzene;4-ethyl-2-methoxyphenol;1-fluoro-4-nitro-2-(trifluoromethyl)benzene;hydride;oxido formate
PubChem CID157208110
Molecular FormulaC35H34F7K2N3O11
Molecular Weight883.85 g/mol
Exact Mass883.14
IUPAC Namedipotassium;acetonitrile;4-ethyl-2-methoxy-1-[4-nitro-2-(trifluoromethyl)phenoxy]benzene;4-ethyl-2-methoxyphenol;1-fluoro-4-nitro-2-(trifluoromethyl)benzene;hydride;oxido formate
SMILESCC#N.CCc1ccc(O)c(OC)c1.CCc1ccc(Oc2ccc([N+](=O)[O-])cc2C(F)(F)F)c(OC)c1.O=CO[O-].O=[N+]([O-])c1ccc(F)c(C(F)(F)F)c1.[H-].[K+].[K+]
InChIInChI=1S/C16H14F3NO4.C9H12O2.C7H3F4NO2.C2H3N.CH2O3.2K.H/c1-3-10-4-6-14(15(8-10)23-2)24-13-7-5-11(20(21)22)9-12(13)16(17,18)19;1-3-7-4-5-8(10)9(6-7)11-2;8-6-2-1-4(12(13)14)3-5(6)7(9,10)11;1-2-3;2-1-4-3;;;/h4-9H,3H2,1-2H3;4-6,10H,3H2,1-2H3;1-3H;1H3;1,3H;;;/q;;;;;2*+1;-1/p-1
InChIKeyKYQBXAADLCJSDH-UHFFFAOYSA-M
XLogP2.78
TPSA207.35 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.85
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze dipotassium;acetonitrile;4-ethyl-2-methoxy-1-[4-nitro-2-(trifluoromethyl)phenoxy]benzene;4-ethyl-2-methoxyphenol;1-fluoro-4-nitro-2-(trifluoromethyl)benzene;hydride;oxido formate with MolForge

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Related Compounds

2-(4-amino-2-fluorophenoxy)-5-ethylphenol;N-ethyl-4-(4-ethyl-2-methoxyphenoxy)-3-fluoroaniline;4-ethyl-1-(2-fluoro-4-nitrophenoxy)-2-methoxybenzene
CID 157184786
ethane;2-methoxy-4-nitrophenol
CID 91188946
dichloromethane;2-methoxy-4-nitrophenol
CID 141183892
4-[4-nitro-2-(trifluoromethyl)phenoxy]phenol
CID 13208372
[4-nitro-2-(trifluoromethyl)phenyl] 2-(4-methoxyphenyl)acetate
CID 15536459
1-fluoro-2-methoxy-4-nitrobenzene;2-fluoro-5-nitrophenol;iodomethane
CID 159872885
2-methoxy-4-nitrophenol;phosphoric acid
CID 174688966
N-(5-chloro-2-methoxyphenyl)-2-[4-nitro-2-(trifluoromethyl)phenoxy]acetamide
CID 47771816
2-(4-ethyl-2-methoxyphenoxy)-4-methyl-1-nitrobenzene
CID 59191286
sodium;hydride;2-methoxy-5-nitrophenol
CID 173002361
5-[3,5-dimethyl-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-1,3-dimethyl-2-[4-nitro-2-(trifluoromethyl)phenoxy]benzene
CID 141196141
2-(2-fluoro-4-nitrophenoxy)-1-methoxy-4-nitrobenzene
CID 154791901

Frequently Asked Questions

What is the IUPAC name of dipotassium;acetonitrile;4-ethyl-2-methoxy-1-[4-nitro-2-(trifluoromethyl)phenoxy]benzene;4-ethyl-2-methoxyphenol;1-fluoro-4-nitro-2-(trifluoromethyl)benzene;hydride;oxido formate?
The IUPAC name of dipotassium;acetonitrile;4-ethyl-2-methoxy-1-[4-nitro-2-(trifluoromethyl)phenoxy]benzene;4-ethyl-2-methoxyphenol;1-fluoro-4-nitro-2-(trifluoromethyl)benzene;hydride;oxido formate (CID 157208110) is dipotassium;acetonitrile;4-ethyl-2-methoxy-1-[4-nitro-2-(trifluoromethyl)phenoxy]benzene;4-ethyl-2-methoxyphenol;1-fluoro-4-nitro-2-(trifluoromethyl)benzene;hydride;oxido formate.
What is the SMILES notation for dipotassium;acetonitrile;4-ethyl-2-methoxy-1-[4-nitro-2-(trifluoromethyl)phenoxy]benzene;4-ethyl-2-methoxyphenol;1-fluoro-4-nitro-2-(trifluoromethyl)benzene;hydride;oxido formate?
The canonical SMILES for dipotassium;acetonitrile;4-ethyl-2-methoxy-1-[4-nitro-2-(trifluoromethyl)phenoxy]benzene;4-ethyl-2-methoxyphenol;1-fluoro-4-nitro-2-(trifluoromethyl)benzene;hydride;oxido formate is CC#N.CCc1ccc(O)c(OC)c1.CCc1ccc(Oc2ccc([N+](=O)[O-])cc2C(F)(F)F)c(OC)c1.O=CO[O-].O=[N+]([O-])c1ccc(F)c(C(F)(F)F)c1.[H-].[K+].[K+].
What is the InChIKey of dipotassium;acetonitrile;4-ethyl-2-methoxy-1-[4-nitro-2-(trifluoromethyl)phenoxy]benzene;4-ethyl-2-methoxyphenol;1-fluoro-4-nitro-2-(trifluoromethyl)benzene;hydride;oxido formate?
The InChIKey is KYQBXAADLCJSDH-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H14F3NO4.C9H12O2.C7H3F4NO2.C2H3N.CH2O3.2K.H/c1-3-10-4-6-14(15(8-10)23-2)24-13-7-5-11(20(21)22)9-12(13)16(17,18)19;1-3-7-4-5-8(10)9(6-7)11-2;8-6-2-1-4(12(13)14)3-5(6)7(9,10)11;1-2-3;2-1-4-3;;;/h4-9H,3H2,1-2H3;4-6,10H,3H2,1-2H3;1-3H;1H3;1,3H;;;/q;;;;;2*+1;-1/p-1.
What are the key properties of dipotassium;acetonitrile;4-ethyl-2-methoxy-1-[4-nitro-2-(trifluoromethyl)phenoxy]benzene;4-ethyl-2-methoxyphenol;1-fluoro-4-nitro-2-(trifluoromethyl)benzene;hydride;oxido formate?
dipotassium;acetonitrile;4-ethyl-2-methoxy-1-[4-nitro-2-(trifluoromethyl)phenoxy]benzene;4-ethyl-2-methoxyphenol;1-fluoro-4-nitro-2-(trifluoromethyl)benzene;hydride;oxido formate has a molecular weight of 883.85 g/mol, XLogP of 2.78, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;acetonitrile;4-ethyl-2-methoxy-1-[4-nitro-2-(trifluoromethyl)phenoxy]benzene;4-ethyl-2-methoxyphenol;1-fluoro-4-nitro-2-(trifluoromethyl)benzene;hydride;oxido formate is sourced from PubChem (CID 157208110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).