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

C20H25ClF3N3O6 — CID 144889929

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

(Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[ethyl(2-hydroxyethyl)amino]-oxidoazanium (PubChem CID 144889929) has the molecular formula C20H25ClF3N3O6 and a molecular weight of 495.88 g/mol. Its IUPAC name is (Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[ethyl(2-hydroxyethyl)amino]-oxidoazanium.

Molecular Properties

• Compound Name: (Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[ethyl(2-hydroxyethyl)amino]-oxidoazanium
• PubChem CID: 144889929
• Molecular Formula: C20H25ClF3N3O6
• Molecular Weight: 495.88 g/mol
• Exact Mass: 495.14
• IUPAC Name: (Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[ethyl(2-hydroxyethyl)amino]-oxidoazanium
• SMILES: CCN(CCO)/[N+]([O-])=N/OCOC(=O)C1=Cc2cc(Cl)c(C(C)(C)C)cc2O[C@@H]1C(F)(F)F
• InChI: InChI=1S/C20H25ClF3N3O6/c1-5-26(6-7-28)27(30)25-32-11-31-18(29)13-8-12-9-15(21)14(19(2,3)4)10-16(12)33-17(13)20(22,23)24/h8-10,17,28H,5-7,11H2,1-4H3/b27-25-/t17-/m0/s1
• InChIKey: QDUCSZCFDMWPFN-VDPJJPABSA-N
• XLogP: 3.97
• TPSA: 106.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.88
LogP ≤ 5	3.97
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-[ethyl(2-hydroxyethyl)amino]-oxidoazanium?

The IUPAC name of (Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[ethyl(2-hydroxyethyl)amino]-oxidoazanium (CID 144889929) is (Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[ethyl(2-hydroxyethyl)amino]-oxidoazanium.

What is the SMILES notation for (Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[ethyl(2-hydroxyethyl)amino]-oxidoazanium?

The canonical SMILES for (Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[ethyl(2-hydroxyethyl)amino]-oxidoazanium is CCN(CCO)/[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-[ethyl(2-hydroxyethyl)amino]-oxidoazanium?

The InChIKey is QDUCSZCFDMWPFN-VDPJJPABSA-N. The full InChI is InChI=1S/C20H25ClF3N3O6/c1-5-26(6-7-28)27(30)25-32-11-31-18(29)13-8-12-9-15(21)14(19(2,3)4)10-16(12)33-17(13)20(22,23)24/h8-10,17,28H,5-7,11H2,1-4H3/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-[ethyl(2-hydroxyethyl)amino]-oxidoazanium?

(Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[ethyl(2-hydroxyethyl)amino]-oxidoazanium has a molecular weight of 495.88 g/mol, XLogP of 3.97, 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-[ethyl(2-hydroxyethyl)amino]-oxidoazanium is sourced from PubChem (CID 144889929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).