(Z)-[(2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium

C17H19ClF3N3O6 — CID 118239243

IUPAC(Z)-[(2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium
SMILESCc1cc2c(c(C)c1Cl)C=C(C(=O)OCO/N=[N+](\[O-])N(C)CCO)[C@@H](C(F)(F)F)O2
InChIInChI=1S/C17H19ClF3N3O6/c1-9-6-13-11(10(2)14(9)18)7-12(15(30-13)17(19,20)21)16(26)28-8-29-22-24(27)23(3)4-5-25/h6-7,15,25H,4-5,8H2,1-3H3/b24-22-/t15-/m0/s1
InChIKeyLIWIUWHTXSOFOQ-QEMJGJMLSA-N
MW453.80 g/mol
LogP2.90
Rot. Bonds7

About (Z)-[(2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium

(Z)-[(2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium (PubChem CID 118239243) has the molecular formula C17H19ClF3N3O6 and a molecular weight of 453.80 g/mol. Its IUPAC name is (Z)-[(2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium.

Molecular Properties

Compound Name(Z)-[(2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium
PubChem CID118239243
Molecular FormulaC17H19ClF3N3O6
Molecular Weight453.80 g/mol
Exact Mass453.09
IUPAC Name(Z)-[(2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium
SMILESCc1cc2c(c(C)c1Cl)C=C(C(=O)OCO/N=[N+](\[O-])N(C)CCO)[C@@H](C(F)(F)F)O2
InChIInChI=1S/C17H19ClF3N3O6/c1-9-6-13-11(10(2)14(9)18)7-12(15(30-13)17(19,20)21)16(26)28-8-29-22-24(27)23(3)4-5-25/h6-7,15,25H,4-5,8H2,1-3H3/b24-22-/t15-/m0/s1
InChIKeyLIWIUWHTXSOFOQ-QEMJGJMLSA-N
XLogP2.90
TPSA106.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.80
LogP ≤ 52.90
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-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium?
The IUPAC name of (Z)-[(2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium (CID 118239243) is (Z)-[(2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium.
What is the SMILES notation for (Z)-[(2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium?
The canonical SMILES for (Z)-[(2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium is Cc1cc2c(c(C)c1Cl)C=C(C(=O)OCO/N=[N+](\[O-])N(C)CCO)[C@@H](C(F)(F)F)O2.
What is the InChIKey of (Z)-[(2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium?
The InChIKey is LIWIUWHTXSOFOQ-QEMJGJMLSA-N. The full InChI is InChI=1S/C17H19ClF3N3O6/c1-9-6-13-11(10(2)14(9)18)7-12(15(30-13)17(19,20)21)16(26)28-8-29-22-24(27)23(3)4-5-25/h6-7,15,25H,4-5,8H2,1-3H3/b24-22-/t15-/m0/s1.
What are the key properties of (Z)-[(2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium?
(Z)-[(2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium has a molecular weight of 453.80 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-[(2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium is sourced from PubChem (CID 118239243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).