2-[2-[7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxyethoxy]ethoxy-hydroxyazanium

C19H24ClF3NO6+ — CID 144889694

IUPAC2-[2-[7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxyethoxy]ethoxy-hydroxyazanium
SMILESCC(C)(C)c1cc2c(cc1Cl)C=C(C(=O)OCCOCCO[NH2+]O)C(C(F)(F)F)O2
InChIInChI=1S/C19H24ClF3NO6/c1-18(2,3)13-10-15-11(9-14(13)20)8-12(16(30-15)19(21,22)23)17(25)28-6-4-27-5-7-29-24-26/h8-10,16,26H,4-7,24H2,1-3H3/q+1
InChIKeyGHEUWCAXXUTRLT-UHFFFAOYSA-N
MW454.85 g/mol
LogP2.79
Rot. Bonds8

About 2-[2-[7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxyethoxy]ethoxy-hydroxyazanium

2-[2-[7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxyethoxy]ethoxy-hydroxyazanium (PubChem CID 144889694) has the molecular formula C19H24ClF3NO6+ and a molecular weight of 454.85 g/mol. Its IUPAC name is 2-[2-[7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxyethoxy]ethoxy-hydroxyazanium.

Molecular Properties

Compound Name2-[2-[7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxyethoxy]ethoxy-hydroxyazanium
PubChem CID144889694
Molecular FormulaC19H24ClF3NO6+
Molecular Weight454.85 g/mol
Exact Mass454.12
IUPAC Name2-[2-[7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxyethoxy]ethoxy-hydroxyazanium
SMILESCC(C)(C)c1cc2c(cc1Cl)C=C(C(=O)OCCOCCO[NH2+]O)C(C(F)(F)F)O2
InChIInChI=1S/C19H24ClF3NO6/c1-18(2,3)13-10-15-11(9-14(13)20)8-12(16(30-15)19(21,22)23)17(25)28-6-4-27-5-7-29-24-26/h8-10,16,26H,4-7,24H2,1-3H3/q+1
InChIKeyGHEUWCAXXUTRLT-UHFFFAOYSA-N
XLogP2.79
TPSA90.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.85
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-nitrosooxyethoxycarbonyloxymethyl (2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155200378
2-nitrooxyethoxycarbonyloxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182135
1,3-dinitrooxypropan-2-yl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699603
3-(hydroxyamino)oxybutoxycarbonyloxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 144889593
(2,2-dimethyl-3-nitrooxypropoxy)carbonyloxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699628
[[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyamino]-[2-carboxyethyl(methyl)amino]-oxoazanium
CID 144889848
[2-[acetyl(2-nitrooxyethyl)amino]acetyl]oxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699895
[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 118248661
[2-[7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxy-3-[hydroxy(oxo)azaniumyl]oxypropoxy]-methoxy-oxoazanium
CID 123924532
(Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[ethyl(2-hydroxyethyl)amino]-oxidoazanium
CID 144889929
(Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-(4-carboxypiperidin-1-yl)-oxidoazanium
CID 172959923
1-(3-nitrooxybutoxycarbonyloxy)ethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182140

Frequently Asked Questions

What is the IUPAC name of 2-[2-[7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxyethoxy]ethoxy-hydroxyazanium?
The IUPAC name of 2-[2-[7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxyethoxy]ethoxy-hydroxyazanium (CID 144889694) is 2-[2-[7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxyethoxy]ethoxy-hydroxyazanium.
What is the SMILES notation for 2-[2-[7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxyethoxy]ethoxy-hydroxyazanium?
The canonical SMILES for 2-[2-[7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxyethoxy]ethoxy-hydroxyazanium is CC(C)(C)c1cc2c(cc1Cl)C=C(C(=O)OCCOCCO[NH2+]O)C(C(F)(F)F)O2.
What is the InChIKey of 2-[2-[7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxyethoxy]ethoxy-hydroxyazanium?
The InChIKey is GHEUWCAXXUTRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClF3NO6/c1-18(2,3)13-10-15-11(9-14(13)20)8-12(16(30-15)19(21,22)23)17(25)28-6-4-27-5-7-29-24-26/h8-10,16,26H,4-7,24H2,1-3H3/q+1.
What are the key properties of 2-[2-[7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxyethoxy]ethoxy-hydroxyazanium?
2-[2-[7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxyethoxy]ethoxy-hydroxyazanium has a molecular weight of 454.85 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxyethoxy]ethoxy-hydroxyazanium is sourced from PubChem (CID 144889694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).