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

C20H23ClF3N3O7 — CID 118247780

IUPAC(Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-carboxyethyl(methyl)amino]-oxidoazanium
SMILESCN(CCC(=O)O)/[N+]([O-])=N/OCOC(=O)C1=Cc2cc(Cl)c(C(C)(C)C)cc2O[C@@H]1C(F)(F)F
InChIInChI=1S/C20H23ClF3N3O7/c1-19(2,3)13-9-15-11(8-14(13)21)7-12(17(34-15)20(22,23)24)18(30)32-10-33-25-27(31)26(4)6-5-16(28)29/h7-9,17H,5-6,10H2,1-4H3,(H,28,29)/b27-25-/t17-/m0/s1
InChIKeyUSZJIVLOAYICFU-VDPJJPABSA-N
MW509.87 g/mol
LogP4.06
Rot. Bonds8

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

(Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-carboxyethyl(methyl)amino]-oxidoazanium (PubChem CID 118247780) has the molecular formula C20H23ClF3N3O7 and a molecular weight of 509.87 g/mol. Its IUPAC name is (Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-carboxyethyl(methyl)amino]-oxidoazanium.

Molecular Properties

Compound Name(Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-carboxyethyl(methyl)amino]-oxidoazanium
PubChem CID118247780
Molecular FormulaC20H23ClF3N3O7
Molecular Weight509.87 g/mol
Exact Mass509.12
IUPAC Name(Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-carboxyethyl(methyl)amino]-oxidoazanium
SMILESCN(CCC(=O)O)/[N+]([O-])=N/OCOC(=O)C1=Cc2cc(Cl)c(C(C)(C)C)cc2O[C@@H]1C(F)(F)F
InChIInChI=1S/C20H23ClF3N3O7/c1-19(2,3)13-9-15-11(8-14(13)21)7-12(17(34-15)20(22,23)24)18(30)32-10-33-25-27(31)26(4)6-5-16(28)29/h7-9,17H,5-6,10H2,1-4H3,(H,28,29)/b27-25-/t17-/m0/s1
InChIKeyUSZJIVLOAYICFU-VDPJJPABSA-N
XLogP4.06
TPSA123.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.87
LogP ≤ 54.06
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-carboxyethyl(methyl)amino]-oxidoazanium?
The IUPAC name of (Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-carboxyethyl(methyl)amino]-oxidoazanium (CID 118247780) is (Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-carboxyethyl(methyl)amino]-oxidoazanium.
What is the SMILES notation for (Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-carboxyethyl(methyl)amino]-oxidoazanium?
The canonical SMILES for (Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-carboxyethyl(methyl)amino]-oxidoazanium is CN(CCC(=O)O)/[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-carboxyethyl(methyl)amino]-oxidoazanium?
The InChIKey is USZJIVLOAYICFU-VDPJJPABSA-N. The full InChI is InChI=1S/C20H23ClF3N3O7/c1-19(2,3)13-9-15-11(8-14(13)21)7-12(17(34-15)20(22,23)24)18(30)32-10-33-25-27(31)26(4)6-5-16(28)29/h7-9,17H,5-6,10H2,1-4H3,(H,28,29)/b27-25-/t17-/m0/s1.
What are the key properties of (Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-carboxyethyl(methyl)amino]-oxidoazanium?
(Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[2-carboxyethyl(methyl)amino]-oxidoazanium has a molecular weight of 509.87 g/mol, XLogP of 4.06, 8 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-carboxyethyl(methyl)amino]-oxidoazanium is sourced from PubChem (CID 118247780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).