(Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[[(2S)-1-hydroxy-4-methylpentan-2-yl]-methylamino]-oxidoazanium

C23H31ClF3N3O6 — CID 144889818

About (Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[[(2S)-1-hydroxy-4-methylpentan-2-yl]-methylamino]-oxidoazanium

(Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[[(2S)-1-hydroxy-4-methylpentan-2-yl]-methylamino]-oxidoazanium (PubChem CID 144889818) has the molecular formula C23H31ClF3N3O6 and a molecular weight of 537.96 g/mol. Its IUPAC name is (Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[[(2S)-1-hydroxy-4-methylpentan-2-yl]-methylamino]-oxidoazanium.

Molecular Properties

• Compound Name: (Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[[(2S)-1-hydroxy-4-methylpentan-2-yl]-methylamino]-oxidoazanium
• PubChem CID: 144889818
• Molecular Formula: C23H31ClF3N3O6
• Molecular Weight: 537.96 g/mol
• Exact Mass: 537.19
• IUPAC Name: (Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[[(2S)-1-hydroxy-4-methylpentan-2-yl]-methylamino]-oxidoazanium
• SMILES: CC(C)C[C@@H](CO)N(C)/[N+]([O-])=N/OCOC(=O)C1=Cc2cc(Cl)c(C(C)(C)C)cc2O[C@@H]1C(F)(F)F
• InChI: InChI=1S/C23H31ClF3N3O6/c1-13(2)7-15(11-31)29(6)30(33)28-35-12-34-21(32)16-8-14-9-18(24)17(22(3,4)5)10-19(14)36-20(16)23(25,26)27/h8-10,13,15,20,31H,7,11-12H2,1-6H3/b30-28-/t15-,20-/m0/s1
• InChIKey: ZODYQUHOJPZACE-BUSWCOOYSA-N
• XLogP: 4.99
• TPSA: 106.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.96
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of (Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[[(2S)-1-hydroxy-4-methylpentan-2-yl]-methylamino]-oxidoazanium?

The IUPAC name of (Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[[(2S)-1-hydroxy-4-methylpentan-2-yl]-methylamino]-oxidoazanium (CID 144889818) is (Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[[(2S)-1-hydroxy-4-methylpentan-2-yl]-methylamino]-oxidoazanium.

What is the SMILES notation for (Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[[(2S)-1-hydroxy-4-methylpentan-2-yl]-methylamino]-oxidoazanium?

The canonical SMILES for (Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[[(2S)-1-hydroxy-4-methylpentan-2-yl]-methylamino]-oxidoazanium is CC(C)C[C@@H](CO)N(C)/[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-[[(2S)-1-hydroxy-4-methylpentan-2-yl]-methylamino]-oxidoazanium?

The InChIKey is ZODYQUHOJPZACE-BUSWCOOYSA-N. The full InChI is InChI=1S/C23H31ClF3N3O6/c1-13(2)7-15(11-31)29(6)30(33)28-35-12-34-21(32)16-8-14-9-18(24)17(22(3,4)5)10-19(14)36-20(16)23(25,26)27/h8-10,13,15,20,31H,7,11-12H2,1-6H3/b30-28-/t15-,20-/m0/s1.

What are the key properties of (Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[[(2S)-1-hydroxy-4-methylpentan-2-yl]-methylamino]-oxidoazanium?

(Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[[(2S)-1-hydroxy-4-methylpentan-2-yl]-methylamino]-oxidoazanium has a molecular weight of 537.96 g/mol, XLogP of 4.99, 9 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-[[(2S)-1-hydroxy-4-methylpentan-2-yl]-methylamino]-oxidoazanium is sourced from PubChem (CID 144889818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).