(Z)-2-[(2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxyethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium

C17H19ClF3N3O6 — CID 118239251

IUPAC(Z)-2-[(2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxyethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium
SMILESCc1cc(Cl)cc2c1O[C@H](C(F)(F)F)C(C(=O)OCCO/N=[N+](\[O-])N(C)CCO)=C2
InChIInChI=1S/C17H19ClF3N3O6/c1-10-7-12(18)8-11-9-13(15(17(19,20)21)30-14(10)11)16(26)28-5-6-29-22-24(27)23(2)3-4-25/h7-9,15,25H,3-6H2,1-2H3/b24-22-/t15-/m0/s1
InChIKeyYZACEYKLTFODFU-QEMJGJMLSA-N
MW453.80 g/mol
LogP2.63
Rot. Bonds8

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

(Z)-2-[(2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxyethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium (PubChem CID 118239251) has the molecular formula C17H19ClF3N3O6 and a molecular weight of 453.80 g/mol. Its IUPAC name is (Z)-2-[(2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxyethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium.

Molecular Properties

Compound Name(Z)-2-[(2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxyethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium
PubChem CID118239251
Molecular FormulaC17H19ClF3N3O6
Molecular Weight453.80 g/mol
Exact Mass453.09
IUPAC Name(Z)-2-[(2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxyethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium
SMILESCc1cc(Cl)cc2c1O[C@H](C(F)(F)F)C(C(=O)OCCO/N=[N+](\[O-])N(C)CCO)=C2
InChIInChI=1S/C17H19ClF3N3O6/c1-10-7-12(18)8-11-9-13(15(17(19,20)21)30-14(10)11)16(26)28-5-6-29-22-24(27)23(2)3-4-25/h7-9,15,25H,3-6H2,1-2H3/b24-22-/t15-/m0/s1
InChIKeyYZACEYKLTFODFU-QEMJGJMLSA-N
XLogP2.63
TPSA106.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.80
LogP ≤ 52.63
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxyethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium?
The IUPAC name of (Z)-2-[(2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxyethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium (CID 118239251) is (Z)-2-[(2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxyethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium.
What is the SMILES notation for (Z)-2-[(2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxyethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium?
The canonical SMILES for (Z)-2-[(2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxyethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium is Cc1cc(Cl)cc2c1O[C@H](C(F)(F)F)C(C(=O)OCCO/N=[N+](\[O-])N(C)CCO)=C2.
What is the InChIKey of (Z)-2-[(2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxyethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium?
The InChIKey is YZACEYKLTFODFU-QEMJGJMLSA-N. The full InChI is InChI=1S/C17H19ClF3N3O6/c1-10-7-12(18)8-11-9-13(15(17(19,20)21)30-14(10)11)16(26)28-5-6-29-22-24(27)23(2)3-4-25/h7-9,15,25H,3-6H2,1-2H3/b24-22-/t15-/m0/s1.
What are the key properties of (Z)-2-[(2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxyethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium?
(Z)-2-[(2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxyethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium has a molecular weight of 453.80 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxyethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium is sourced from PubChem (CID 118239251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).