(2,2-dimethyl-3-nitrooxypropoxy)carbonyloxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C22H25ClF3NO9 — CID 122699628

IUPAC(2,2-dimethyl-3-nitrooxypropoxy)carbonyloxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCC(C)(COC(=O)OCOC(=O)C1=Cc2cc(Cl)c(C(C)(C)C)cc2OC1C(F)(F)F)CO[N+](=O)[O-]
InChIInChI=1S/C22H25ClF3NO9/c1-20(2,3)14-8-16-12(7-15(14)23)6-13(17(36-16)22(24,25)26)18(28)33-11-34-19(29)32-9-21(4,5)10-35-27(30)31/h6-8,17H,9-11H2,1-5H3
InChIKeyJQKFSYIFQAXJCB-UHFFFAOYSA-N
MW539.89 g/mol
LogP5.23
Rot. Bonds8

About (2,2-dimethyl-3-nitrooxypropoxy)carbonyloxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate

(2,2-dimethyl-3-nitrooxypropoxy)carbonyloxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 122699628) has the molecular formula C22H25ClF3NO9 and a molecular weight of 539.89 g/mol. Its IUPAC name is (2,2-dimethyl-3-nitrooxypropoxy)carbonyloxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name(2,2-dimethyl-3-nitrooxypropoxy)carbonyloxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID122699628
Molecular FormulaC22H25ClF3NO9
Molecular Weight539.89 g/mol
Exact Mass539.12
IUPAC Name(2,2-dimethyl-3-nitrooxypropoxy)carbonyloxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCC(C)(COC(=O)OCOC(=O)C1=Cc2cc(Cl)c(C(C)(C)C)cc2OC1C(F)(F)F)CO[N+](=O)[O-]
InChIInChI=1S/C22H25ClF3NO9/c1-20(2,3)14-8-16-12(7-15(14)23)6-13(17(36-16)22(24,25)26)18(28)33-11-34-19(29)32-9-21(4,5)10-35-27(30)31/h6-8,17H,9-11H2,1-5H3
InChIKeyJQKFSYIFQAXJCB-UHFFFAOYSA-N
XLogP5.23
TPSA123.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.89
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 (2,2-dimethyl-3-nitrooxypropoxy)carbonyloxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of (2,2-dimethyl-3-nitrooxypropoxy)carbonyloxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 122699628) is (2,2-dimethyl-3-nitrooxypropoxy)carbonyloxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for (2,2-dimethyl-3-nitrooxypropoxy)carbonyloxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for (2,2-dimethyl-3-nitrooxypropoxy)carbonyloxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate is CC(C)(COC(=O)OCOC(=O)C1=Cc2cc(Cl)c(C(C)(C)C)cc2OC1C(F)(F)F)CO[N+](=O)[O-].
What is the InChIKey of (2,2-dimethyl-3-nitrooxypropoxy)carbonyloxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is JQKFSYIFQAXJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF3NO9/c1-20(2,3)14-8-16-12(7-15(14)23)6-13(17(36-16)22(24,25)26)18(28)33-11-34-19(29)32-9-21(4,5)10-35-27(30)31/h6-8,17H,9-11H2,1-5H3.
What are the key properties of (2,2-dimethyl-3-nitrooxypropoxy)carbonyloxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
(2,2-dimethyl-3-nitrooxypropoxy)carbonyloxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 539.89 g/mol, XLogP of 5.23, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-3-nitrooxypropoxy)carbonyloxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 122699628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).