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

C16H17ClF3N3O6 — CID 118239247

IUPAC(Z)-[(2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium
SMILESCc1cc(Cl)cc2c1O[C@H](C(F)(F)F)C(C(=O)OCO/N=[N+](\[O-])N(C)CCO)=C2
InChIInChI=1S/C16H17ClF3N3O6/c1-9-5-11(17)6-10-7-12(14(16(18,19)20)29-13(9)10)15(25)27-8-28-21-23(26)22(2)3-4-24/h5-7,14,24H,3-4,8H2,1-2H3/b23-21-/t14-/m0/s1
InChIKeyIGVATIYNVDOUHV-PRDLSSLJSA-N
MW439.77 g/mol
LogP2.59
Rot. Bonds7

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

(Z)-[(2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium (PubChem CID 118239247) has the molecular formula C16H17ClF3N3O6 and a molecular weight of 439.77 g/mol. Its IUPAC name is (Z)-[(2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium.

Molecular Properties

Compound Name(Z)-[(2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium
PubChem CID118239247
Molecular FormulaC16H17ClF3N3O6
Molecular Weight439.77 g/mol
Exact Mass439.08
IUPAC Name(Z)-[(2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium
SMILESCc1cc(Cl)cc2c1O[C@H](C(F)(F)F)C(C(=O)OCO/N=[N+](\[O-])N(C)CCO)=C2
InChIInChI=1S/C16H17ClF3N3O6/c1-9-5-11(17)6-10-7-12(14(16(18,19)20)29-13(9)10)15(25)27-8-28-21-23(26)22(2)3-4-24/h5-7,14,24H,3-4,8H2,1-2H3/b23-21-/t14-/m0/s1
InChIKeyIGVATIYNVDOUHV-PRDLSSLJSA-N
XLogP2.59
TPSA106.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.77
LogP ≤ 52.59
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-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium?
The IUPAC name of (Z)-[(2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium (CID 118239247) is (Z)-[(2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium.
What is the SMILES notation for (Z)-[(2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium?
The canonical SMILES for (Z)-[(2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium is Cc1cc(Cl)cc2c1O[C@H](C(F)(F)F)C(C(=O)OCO/N=[N+](\[O-])N(C)CCO)=C2.
What is the InChIKey of (Z)-[(2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium?
The InChIKey is IGVATIYNVDOUHV-PRDLSSLJSA-N. The full InChI is InChI=1S/C16H17ClF3N3O6/c1-9-5-11(17)6-10-7-12(14(16(18,19)20)29-13(9)10)15(25)27-8-28-21-23(26)22(2)3-4-24/h5-7,14,24H,3-4,8H2,1-2H3/b23-21-/t14-/m0/s1.
What are the key properties of (Z)-[(2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium?
(Z)-[(2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium has a molecular weight of 439.77 g/mol, XLogP of 2.59, 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-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium is sourced from PubChem (CID 118239247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).