(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

IUPAC(Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[[(2S)-1-hydroxy-4-methylpentan-2-yl]-methylamino]-oxidoazanium
SMILESCC(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
InChIInChI=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
InChIKeyZODYQUHOJPZACE-BUSWCOOYSA-N
MW537.96 g/mol
LogP4.99
Rot. Bonds9

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 CID144889818
Molecular FormulaC23H31ClF3N3O6
Molecular Weight537.96 g/mol
Exact Mass537.19
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
SMILESCC(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
InChIInChI=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
InChIKeyZODYQUHOJPZACE-BUSWCOOYSA-N
XLogP4.99
TPSA106.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.96
LogP ≤ 54.99
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-[[(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).