(Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium

C19H23ClF3N3O6 — CID 118247706

IUPAC(Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium
SMILESCN(CCO)/[N+]([O-])=N/OCOC(=O)C1=Cc2cc(Cl)c(C(C)(C)C)cc2O[C@@H]1C(F)(F)F
InChIInChI=1S/C19H23ClF3N3O6/c1-18(2,3)13-9-15-11(8-14(13)20)7-12(16(32-15)19(21,22)23)17(28)30-10-31-24-26(29)25(4)5-6-27/h7-9,16,27H,5-6,10H2,1-4H3/b26-24-/t16-/m0/s1
InChIKeySQPXUSZQMRALPJ-KSHNMARYSA-N
MW481.86 g/mol
LogP3.58
Rot. Bonds7

About (Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium

(Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium (PubChem CID 118247706) has the molecular formula C19H23ClF3N3O6 and a molecular weight of 481.86 g/mol. Its IUPAC name is (Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium.

Molecular Properties

Compound Name(Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium
PubChem CID118247706
Molecular FormulaC19H23ClF3N3O6
Molecular Weight481.86 g/mol
Exact Mass481.12
IUPAC Name(Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium
SMILESCN(CCO)/[N+]([O-])=N/OCOC(=O)C1=Cc2cc(Cl)c(C(C)(C)C)cc2O[C@@H]1C(F)(F)F
InChIInChI=1S/C19H23ClF3N3O6/c1-18(2,3)13-9-15-11(8-14(13)20)7-12(16(32-15)19(21,22)23)17(28)30-10-31-24-26(29)25(4)5-6-27/h7-9,16,27H,5-6,10H2,1-4H3/b26-24-/t16-/m0/s1
InChIKeySQPXUSZQMRALPJ-KSHNMARYSA-N
XLogP3.58
TPSA106.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.86
LogP ≤ 53.58
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)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium?
The IUPAC name of (Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium (CID 118247706) is (Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium.
What is the SMILES notation for (Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium?
The canonical SMILES for (Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium is CN(CCO)/[N+]([O-])=N/OCOC(=O)C1=Cc2cc(Cl)c(C(C)(C)C)cc2O[C@@H]1C(F)(F)F.
What is the InChIKey of (Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium?
The InChIKey is SQPXUSZQMRALPJ-KSHNMARYSA-N. The full InChI is InChI=1S/C19H23ClF3N3O6/c1-18(2,3)13-9-15-11(8-14(13)20)7-12(16(32-15)19(21,22)23)17(28)30-10-31-24-26(29)25(4)5-6-27/h7-9,16,27H,5-6,10H2,1-4H3/b26-24-/t16-/m0/s1.
What are the key properties of (Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium?
(Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium has a molecular weight of 481.86 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium is sourced from PubChem (CID 118247706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).