4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-hydroxyimino-N,N-dimethyl-4-oxobutanamide

C19H15ClF3N3O6 — CID 173430012

IUPAC4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-hydroxyimino-N,N-dimethyl-4-oxobutanamide
SMILESCN(C)C(=O)C(CC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-])=NO
InChIInChI=1S/C19H15ClF3N3O6/c1-25(2)18(28)14(24-29)9-16(27)12-8-11(4-5-15(12)26(30)31)32-17-6-3-10(7-13(17)20)19(21,22)23/h3-8,29H,9H2,1-2H3
InChIKeyNCYNKGZICDQQND-UHFFFAOYSA-N
MW473.79 g/mol
LogP4.55
Rot. Bonds7

About 4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-hydroxyimino-N,N-dimethyl-4-oxobutanamide

4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-hydroxyimino-N,N-dimethyl-4-oxobutanamide (PubChem CID 173430012) has the molecular formula C19H15ClF3N3O6 and a molecular weight of 473.79 g/mol. Its IUPAC name is 4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-hydroxyimino-N,N-dimethyl-4-oxobutanamide.

Molecular Properties

Compound Name4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-hydroxyimino-N,N-dimethyl-4-oxobutanamide
PubChem CID173430012
Molecular FormulaC19H15ClF3N3O6
Molecular Weight473.79 g/mol
Exact Mass473.06
IUPAC Name4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-hydroxyimino-N,N-dimethyl-4-oxobutanamide
SMILESCN(C)C(=O)C(CC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-])=NO
InChIInChI=1S/C19H15ClF3N3O6/c1-25(2)18(28)14(24-29)9-16(27)12-8-11(4-5-15(12)26(30)31)32-17-6-3-10(7-13(17)20)19(21,22)23/h3-8,29H,9H2,1-2H3
InChIKeyNCYNKGZICDQQND-UHFFFAOYSA-N
XLogP4.55
TPSA122.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.79
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

potassium 1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethanone
CID 70354724
methyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-(dimethylcarbamothioyl)-2-nitrobenzenecarboximidate
CID 88666555
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;N-methylmethanamine
CID 12960256
N-[1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethylidene]hydroxylamine
CID 173070868
methyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-N-propanoylbenzenecarboximidate
CID 15592972
methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-oxoacetate
CID 13320757
2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]-methylamino]acetic acid
CID 70506068
methyl N-butanoyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzenecarboximidate
CID 154173821
2-chloro-1-(4-nitro-3-prop-1-en-2-ylphenoxy)-4-(trifluoromethyl)benzene
CID 14255807
methyl 6-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-4-methyl-3,6-dioxohexanoate
CID 70402706
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 4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-hydroxyimino-N,N-dimethyl-4-oxobutanamide?
The IUPAC name of 4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-hydroxyimino-N,N-dimethyl-4-oxobutanamide (CID 173430012) is 4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-hydroxyimino-N,N-dimethyl-4-oxobutanamide.
What is the SMILES notation for 4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-hydroxyimino-N,N-dimethyl-4-oxobutanamide?
The canonical SMILES for 4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-hydroxyimino-N,N-dimethyl-4-oxobutanamide is CN(C)C(=O)C(CC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-])=NO.
What is the InChIKey of 4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-hydroxyimino-N,N-dimethyl-4-oxobutanamide?
The InChIKey is NCYNKGZICDQQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3N3O6/c1-25(2)18(28)14(24-29)9-16(27)12-8-11(4-5-15(12)26(30)31)32-17-6-3-10(7-13(17)20)19(21,22)23/h3-8,29H,9H2,1-2H3.
What are the key properties of 4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-hydroxyimino-N,N-dimethyl-4-oxobutanamide?
4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-hydroxyimino-N,N-dimethyl-4-oxobutanamide has a molecular weight of 473.79 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-hydroxyimino-N,N-dimethyl-4-oxobutanamide is sourced from PubChem (CID 173430012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).