methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-oxoacetate

C16H9ClF3NO6 — CID 13320757

IUPACmethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-oxoacetate
SMILESCOC(=O)C(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H9ClF3NO6/c1-26-15(23)14(22)10-7-9(3-4-12(10)21(24)25)27-13-5-2-8(6-11(13)17)16(18,19)20/h2-7H,1H3
InChIKeyMOTHGAFMGLRLHK-UHFFFAOYSA-N
MW403.70 g/mol
LogP4.41
Rot. Bonds5

About methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-oxoacetate

methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-oxoacetate (PubChem CID 13320757) has the molecular formula C16H9ClF3NO6 and a molecular weight of 403.70 g/mol. Its IUPAC name is methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-oxoacetate
PubChem CID13320757
Molecular FormulaC16H9ClF3NO6
Molecular Weight403.70 g/mol
Exact Mass403.01
IUPAC Namemethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-oxoacetate
SMILESCOC(=O)C(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H9ClF3NO6/c1-26-15(23)14(22)10-7-9(3-4-12(10)21(24)25)27-13-5-2-8(6-11(13)17)16(18,19)20/h2-7H,1H3
InChIKeyMOTHGAFMGLRLHK-UHFFFAOYSA-N
XLogP4.41
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.70
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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

5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;N-methylmethanamine
CID 12960256
potassium 1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethanone
CID 70354724
2-chloro-1-(4-nitro-3-prop-1-en-2-ylphenoxy)-4-(trifluoromethyl)benzene
CID 14255807
methyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-N-propanoylbenzenecarboximidate
CID 15592972
(3-methoxy-3-oxopropyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 19827374
3-methylbut-2-en-2-yl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 20665939
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-N-sulfonylbenzamide;methane
CID 87670678
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzenecarbothioamide;hydrochloride
CID 134122420
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl isocyanate
CID 12893309
methyl 2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]amino]benzoate
CID 12912620
methyl N-butanoyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzenecarboximidate
CID 154173821
N-[1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethylidene]hydroxylamine
CID 173070868

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-oxoacetate?
The IUPAC name of methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-oxoacetate (CID 13320757) is methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-oxoacetate?
The canonical SMILES for methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-oxoacetate is COC(=O)C(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-oxoacetate?
The InChIKey is MOTHGAFMGLRLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF3NO6/c1-26-15(23)14(22)10-7-9(3-4-12(10)21(24)25)27-13-5-2-8(6-11(13)17)16(18,19)20/h2-7H,1H3.
What are the key properties of methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-oxoacetate?
methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-oxoacetate has a molecular weight of 403.70 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-oxoacetate is sourced from PubChem (CID 13320757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).