methyl N-[4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]-2-cyano-3-oxopentanoyl]-N-methylcarbamate

C22H17ClF3N3O8 — CID 22904769

IUPACmethyl N-[4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]-2-cyano-3-oxopentanoyl]-N-methylcarbamate
SMILESCOC(=O)N(C)C(=O)C(C#N)C(=O)C(C)Oc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H17ClF3N3O8/c1-11(19(30)14(10-27)20(31)28(2)21(32)35-3)36-18-9-13(5-6-16(18)29(33)34)37-17-7-4-12(8-15(17)23)22(24,25)26/h4-9,11,14H,1-3H3
InChIKeyKAXMGGPBLJQUSD-UHFFFAOYSA-N
MW543.84 g/mol
LogP4.76
Rot. Bonds8

About methyl N-[4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]-2-cyano-3-oxopentanoyl]-N-methylcarbamate

methyl N-[4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]-2-cyano-3-oxopentanoyl]-N-methylcarbamate (PubChem CID 22904769) has the molecular formula C22H17ClF3N3O8 and a molecular weight of 543.84 g/mol. Its IUPAC name is methyl N-[4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]-2-cyano-3-oxopentanoyl]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]-2-cyano-3-oxopentanoyl]-N-methylcarbamate
PubChem CID22904769
Molecular FormulaC22H17ClF3N3O8
Molecular Weight543.84 g/mol
Exact Mass543.07
IUPAC Namemethyl N-[4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]-2-cyano-3-oxopentanoyl]-N-methylcarbamate
SMILESCOC(=O)N(C)C(=O)C(C#N)C(=O)C(C)Oc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H17ClF3N3O8/c1-11(19(30)14(10-27)20(31)28(2)21(32)35-3)36-18-9-13(5-6-16(18)29(33)34)37-17-7-4-12(8-15(17)23)22(24,25)26/h4-9,11,14H,1-3H3
InChIKeyKAXMGGPBLJQUSD-UHFFFAOYSA-N
XLogP4.76
TPSA149.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.84
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoic acid
CID 3567903
methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]acetate
CID 70481776
(2S)-2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]amino]propanoate;trimethylsulfanium
CID 22841528
methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-oxoacetate
CID 13320757
methyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-(dimethylcarbamothioyl)-2-nitrobenzenecarboximidate
CID 88666555
2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-N',N'-dimethylpropanehydrazide
CID 54009631
ethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]-2-methylsulfinylacetate
CID 70577757
methyl 2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]ethylsulfanyl]propanoate
CID 20554021
4-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-(2,6-dichlorophenyl)-3-oxopentanenitrile
CID 22904762
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;N-methylmethanamine
CID 12960256
2-chloro-1-[3-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]disulfanyl]-4-nitrophenoxy]-4-(trifluoromethyl)benzene
CID 13246607
[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-(1-fluoroethyl)phosphinic acid
CID 70555374

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]-2-cyano-3-oxopentanoyl]-N-methylcarbamate?
The IUPAC name of methyl N-[4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]-2-cyano-3-oxopentanoyl]-N-methylcarbamate (CID 22904769) is methyl N-[4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]-2-cyano-3-oxopentanoyl]-N-methylcarbamate.
What is the SMILES notation for methyl N-[4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]-2-cyano-3-oxopentanoyl]-N-methylcarbamate?
The canonical SMILES for methyl N-[4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]-2-cyano-3-oxopentanoyl]-N-methylcarbamate is COC(=O)N(C)C(=O)C(C#N)C(=O)C(C)Oc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of methyl N-[4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]-2-cyano-3-oxopentanoyl]-N-methylcarbamate?
The InChIKey is KAXMGGPBLJQUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N3O8/c1-11(19(30)14(10-27)20(31)28(2)21(32)35-3)36-18-9-13(5-6-16(18)29(33)34)37-17-7-4-12(8-15(17)23)22(24,25)26/h4-9,11,14H,1-3H3.
What are the key properties of methyl N-[4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]-2-cyano-3-oxopentanoyl]-N-methylcarbamate?
methyl N-[4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]-2-cyano-3-oxopentanoyl]-N-methylcarbamate has a molecular weight of 543.84 g/mol, XLogP of 4.76, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]-2-cyano-3-oxopentanoyl]-N-methylcarbamate is sourced from PubChem (CID 22904769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).