3-(hydroxyamino)oxybutoxycarbonyloxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C21H25ClF3NO8 — CID 144889593

IUPAC3-(hydroxyamino)oxybutoxycarbonyloxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCC(CCOC(=O)OCOC(=O)C1=Cc2cc(Cl)c(C(C)(C)C)cc2OC1C(F)(F)F)ONO
InChIInChI=1S/C21H25ClF3NO8/c1-11(34-26-29)5-6-30-19(28)32-10-31-18(27)13-7-12-8-15(22)14(20(2,3)4)9-16(12)33-17(13)21(23,24)25/h7-9,11,17,26,29H,5-6,10H2,1-4H3
InChIKeyIHZTWOTWUSFJAO-UHFFFAOYSA-N
MW511.88 g/mol
LogP4.69
Rot. Bonds8

About 3-(hydroxyamino)oxybutoxycarbonyloxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate

3-(hydroxyamino)oxybutoxycarbonyloxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 144889593) has the molecular formula C21H25ClF3NO8 and a molecular weight of 511.88 g/mol. Its IUPAC name is 3-(hydroxyamino)oxybutoxycarbonyloxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name3-(hydroxyamino)oxybutoxycarbonyloxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID144889593
Molecular FormulaC21H25ClF3NO8
Molecular Weight511.88 g/mol
Exact Mass511.12
IUPAC Name3-(hydroxyamino)oxybutoxycarbonyloxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCC(CCOC(=O)OCOC(=O)C1=Cc2cc(Cl)c(C(C)(C)C)cc2OC1C(F)(F)F)ONO
InChIInChI=1S/C21H25ClF3NO8/c1-11(34-26-29)5-6-30-19(28)32-10-31-18(27)13-7-12-8-15(22)14(20(2,3)4)9-16(12)33-17(13)21(23,24)25/h7-9,11,17,26,29H,5-6,10H2,1-4H3
InChIKeyIHZTWOTWUSFJAO-UHFFFAOYSA-N
XLogP4.69
TPSA112.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.88
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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-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
(2,2-dimethyl-3-nitrooxypropoxy)carbonyloxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699628
1-(3-nitrooxybutoxycarbonyloxy)ethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182140
[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]oxymethyl (2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 118222446
2-[2-[7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxyethoxy]ethoxy-hydroxyazanium
CID 144889694
[[(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
(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
(Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[ethyl(2-hydroxyethyl)amino]-oxidoazanium
CID 144889929
1,3-dinitrooxypropan-2-yl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699603
4-nitrooxybutan-2-yloxycarbonyloxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182419

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxyamino)oxybutoxycarbonyloxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of 3-(hydroxyamino)oxybutoxycarbonyloxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 144889593) is 3-(hydroxyamino)oxybutoxycarbonyloxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for 3-(hydroxyamino)oxybutoxycarbonyloxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for 3-(hydroxyamino)oxybutoxycarbonyloxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate is CC(CCOC(=O)OCOC(=O)C1=Cc2cc(Cl)c(C(C)(C)C)cc2OC1C(F)(F)F)ONO.
What is the InChIKey of 3-(hydroxyamino)oxybutoxycarbonyloxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is IHZTWOTWUSFJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClF3NO8/c1-11(34-26-29)5-6-30-19(28)32-10-31-18(27)13-7-12-8-15(22)14(20(2,3)4)9-16(12)33-17(13)21(23,24)25/h7-9,11,17,26,29H,5-6,10H2,1-4H3.
What are the key properties of 3-(hydroxyamino)oxybutoxycarbonyloxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
3-(hydroxyamino)oxybutoxycarbonyloxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 511.88 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxyamino)oxybutoxycarbonyloxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 144889593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).