2-nitrosooxyethoxycarbonyloxymethyl (2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C19H19ClF3NO8 — CID 155200378

IUPAC2-nitrosooxyethoxycarbonyloxymethyl (2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCC(C)(C)c1cc2c(cc1Cl)C=C(C(=O)OCOC(=O)OCCON=O)[C@@H](C(F)(F)F)O2
InChIInChI=1S/C19H19ClF3NO8/c1-18(2,3)12-8-14-10(7-13(12)20)6-11(15(32-14)19(21,22)23)16(25)29-9-30-17(26)28-4-5-31-24-27/h6-8,15H,4-5,9H2,1-3H3/t15-/m0/s1
InChIKeyMGZAJQSTYFUYGX-HNNXBMFYSA-N
MW481.81 g/mol
LogP4.70
Rot. Bonds7

About 2-nitrosooxyethoxycarbonyloxymethyl (2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate

2-nitrosooxyethoxycarbonyloxymethyl (2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 155200378) has the molecular formula C19H19ClF3NO8 and a molecular weight of 481.81 g/mol. Its IUPAC name is 2-nitrosooxyethoxycarbonyloxymethyl (2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name2-nitrosooxyethoxycarbonyloxymethyl (2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID155200378
Molecular FormulaC19H19ClF3NO8
Molecular Weight481.81 g/mol
Exact Mass481.08
IUPAC Name2-nitrosooxyethoxycarbonyloxymethyl (2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCC(C)(C)c1cc2c(cc1Cl)C=C(C(=O)OCOC(=O)OCCON=O)[C@@H](C(F)(F)F)O2
InChIInChI=1S/C19H19ClF3NO8/c1-18(2,3)12-8-14-10(7-13(12)20)6-11(15(32-14)19(21,22)23)16(25)29-9-30-17(26)28-4-5-31-24-27/h6-8,15H,4-5,9H2,1-3H3/t15-/m0/s1
InChIKeyMGZAJQSTYFUYGX-HNNXBMFYSA-N
XLogP4.70
TPSA109.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.81
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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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Related Compounds

2-nitrooxyethoxycarbonyloxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182135
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
2-[2-[7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxyethoxy]ethoxy-hydroxyazanium
CID 144889694
(Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[ethyl(2-hydroxyethyl)amino]-oxidoazanium
CID 144889929
[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]oxymethyl (2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 118222446
[2-[acetyl(2-nitrooxyethyl)amino]acetyl]oxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699895
[[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyamino]-[2-carboxyethyl(methyl)amino]-oxoazanium
CID 144889848
(Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-(4-carboxypiperidin-1-yl)-oxidoazanium
CID 172959923
(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
1-(3-nitrooxybutoxycarbonyloxy)ethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182140
1,3-dinitrooxypropan-2-yl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699603

Frequently Asked Questions

What is the IUPAC name of 2-nitrosooxyethoxycarbonyloxymethyl (2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of 2-nitrosooxyethoxycarbonyloxymethyl (2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 155200378) is 2-nitrosooxyethoxycarbonyloxymethyl (2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for 2-nitrosooxyethoxycarbonyloxymethyl (2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for 2-nitrosooxyethoxycarbonyloxymethyl (2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate is CC(C)(C)c1cc2c(cc1Cl)C=C(C(=O)OCOC(=O)OCCON=O)[C@@H](C(F)(F)F)O2.
What is the InChIKey of 2-nitrosooxyethoxycarbonyloxymethyl (2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is MGZAJQSTYFUYGX-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H19ClF3NO8/c1-18(2,3)12-8-14-10(7-13(12)20)6-11(15(32-14)19(21,22)23)16(25)29-9-30-17(26)28-4-5-31-24-27/h6-8,15H,4-5,9H2,1-3H3/t15-/m0/s1.
What are the key properties of 2-nitrosooxyethoxycarbonyloxymethyl (2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
2-nitrosooxyethoxycarbonyloxymethyl (2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 481.81 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitrosooxyethoxycarbonyloxymethyl (2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 155200378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).