methyl N-butanoyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzenecarboximidate

C19H16ClF3N2O5 — CID 154173821

IUPACmethyl N-butanoyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzenecarboximidate
SMILESCCCC(=O)/N=C(\OC)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H16ClF3N2O5/c1-3-4-17(26)24-18(29-2)13-10-12(6-7-15(13)25(27)28)30-16-8-5-11(9-14(16)20)19(21,22)23/h5-10H,3-4H2,1-2H3/b24-18-
InChIKeyZIRHDBNUOLFXKC-MOHJPFBDSA-N
MW444.79 g/mol
LogP5.78
Rot. Bonds6

About methyl N-butanoyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzenecarboximidate

methyl N-butanoyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzenecarboximidate (PubChem CID 154173821) has the molecular formula C19H16ClF3N2O5 and a molecular weight of 444.79 g/mol. Its IUPAC name is methyl N-butanoyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzenecarboximidate.

Molecular Properties

Compound Namemethyl N-butanoyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzenecarboximidate
PubChem CID154173821
Molecular FormulaC19H16ClF3N2O5
Molecular Weight444.79 g/mol
Exact Mass444.07
IUPAC Namemethyl N-butanoyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzenecarboximidate
SMILESCCCC(=O)/N=C(\OC)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H16ClF3N2O5/c1-3-4-17(26)24-18(29-2)13-10-12(6-7-15(13)25(27)28)30-16-8-5-11(9-14(16)20)19(21,22)23/h5-10H,3-4H2,1-2H3/b24-18-
InChIKeyZIRHDBNUOLFXKC-MOHJPFBDSA-N
XLogP5.78
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.79
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

methyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-N-propanoylbenzenecarboximidate
CID 15592972
methyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-(dimethylcarbamothioyl)-2-nitrobenzenecarboximidate
CID 88666555
methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-oxoacetate
CID 13320757
potassium 1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethanone
CID 70354724
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;N-methylmethanamine
CID 12960256
2-chloro-1-(4-nitro-3-prop-1-en-2-ylphenoxy)-4-(trifluoromethyl)benzene
CID 14255807
N-[1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethylidene]hydroxylamine
CID 173070868
methyl N-(methylcarbamoyl)-2-nitro-5-[2-nitro-4-(trifluoromethyl)phenoxy]benzenecarboximidate
CID 88666154
(3-methoxy-3-oxopropyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 19827374
4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-hydroxyimino-N,N-dimethyl-4-oxobutanamide
CID 173430012
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-N-sulfonylbenzamide;methane
CID 87670678
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl isocyanate
CID 12893309

Frequently Asked Questions

What is the IUPAC name of methyl N-butanoyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzenecarboximidate?
The IUPAC name of methyl N-butanoyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzenecarboximidate (CID 154173821) is methyl N-butanoyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzenecarboximidate.
What is the SMILES notation for methyl N-butanoyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzenecarboximidate?
The canonical SMILES for methyl N-butanoyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzenecarboximidate is CCCC(=O)/N=C(\OC)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of methyl N-butanoyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzenecarboximidate?
The InChIKey is ZIRHDBNUOLFXKC-MOHJPFBDSA-N. The full InChI is InChI=1S/C19H16ClF3N2O5/c1-3-4-17(26)24-18(29-2)13-10-12(6-7-15(13)25(27)28)30-16-8-5-11(9-14(16)20)19(21,22)23/h5-10H,3-4H2,1-2H3/b24-18-.
What are the key properties of methyl N-butanoyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzenecarboximidate?
methyl N-butanoyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzenecarboximidate has a molecular weight of 444.79 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-butanoyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzenecarboximidate is sourced from PubChem (CID 154173821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).