(Z)-[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium

C15H14Cl2F3N3O6 — CID 118239233

IUPAC(Z)-[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium
SMILESCN(CCO)/[N+]([O-])=N/OCOC(=O)C1=Cc2cc(Cl)cc(Cl)c2O[C@@H]1C(F)(F)F
InChIInChI=1S/C15H14Cl2F3N3O6/c1-22(2-3-24)23(26)21-28-7-27-14(25)10-5-8-4-9(16)6-11(17)12(8)29-13(10)15(18,19)20/h4-6,13,24H,2-3,7H2,1H3/b23-21-/t13-/m0/s1
InChIKeyXGLDLBJERDFIBI-KXPYNAFFSA-N
MW460.19 g/mol
LogP2.93
Rot. Bonds7

About (Z)-[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium

(Z)-[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium (PubChem CID 118239233) has the molecular formula C15H14Cl2F3N3O6 and a molecular weight of 460.19 g/mol. Its IUPAC name is (Z)-[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium.

Molecular Properties

Compound Name(Z)-[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium
PubChem CID118239233
Molecular FormulaC15H14Cl2F3N3O6
Molecular Weight460.19 g/mol
Exact Mass459.02
IUPAC Name(Z)-[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium
SMILESCN(CCO)/[N+]([O-])=N/OCOC(=O)C1=Cc2cc(Cl)cc(Cl)c2O[C@@H]1C(F)(F)F
InChIInChI=1S/C15H14Cl2F3N3O6/c1-22(2-3-24)23(26)21-28-7-27-14(25)10-5-8-4-9(16)6-11(17)12(8)29-13(10)15(18,19)20/h4-6,13,24H,2-3,7H2,1H3/b23-21-/t13-/m0/s1
InChIKeyXGLDLBJERDFIBI-KXPYNAFFSA-N
XLogP2.93
TPSA106.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.19
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium?
The IUPAC name of (Z)-[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium (CID 118239233) is (Z)-[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium.
What is the SMILES notation for (Z)-[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium?
The canonical SMILES for (Z)-[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium is CN(CCO)/[N+]([O-])=N/OCOC(=O)C1=Cc2cc(Cl)cc(Cl)c2O[C@@H]1C(F)(F)F.
What is the InChIKey of (Z)-[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium?
The InChIKey is XGLDLBJERDFIBI-KXPYNAFFSA-N. The full InChI is InChI=1S/C15H14Cl2F3N3O6/c1-22(2-3-24)23(26)21-28-7-27-14(25)10-5-8-4-9(16)6-11(17)12(8)29-13(10)15(18,19)20/h4-6,13,24H,2-3,7H2,1H3/b23-21-/t13-/m0/s1.
What are the key properties of (Z)-[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium?
(Z)-[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium has a molecular weight of 460.19 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium is sourced from PubChem (CID 118239233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).