[2-[acetyl(2-nitrooxyethyl)amino]acetyl]oxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C22H24ClF3N2O9 — CID 122699895

About [2-[acetyl(2-nitrooxyethyl)amino]acetyl]oxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate

[2-[acetyl(2-nitrooxyethyl)amino]acetyl]oxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 122699895) has the molecular formula C22H24ClF3N2O9 and a molecular weight of 552.89 g/mol. Its IUPAC name is [2-[acetyl(2-nitrooxyethyl)amino]acetyl]oxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

• Compound Name: [2-[acetyl(2-nitrooxyethyl)amino]acetyl]oxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
• PubChem CID: 122699895
• Molecular Formula: C22H24ClF3N2O9
• Molecular Weight: 552.89 g/mol
• Exact Mass: 552.11
• IUPAC Name: [2-[acetyl(2-nitrooxyethyl)amino]acetyl]oxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
• SMILES: CC(=O)N(CCO[N+](=O)[O-])CC(=O)OCOC(=O)C1=Cc2cc(Cl)c(C(C)(C)C)cc2OC1C(F)(F)F
• InChI: InChI=1S/C22H24ClF3N2O9/c1-12(29)27(5-6-36-28(32)33)10-18(30)34-11-35-20(31)14-7-13-8-16(23)15(21(2,3)4)9-17(13)37-19(14)22(24,25)26/h7-9,19H,5-6,10-11H2,1-4H3
• InChIKey: RXXUKWVWQKVRTI-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 134.51 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.89
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of [2-[acetyl(2-nitrooxyethyl)amino]acetyl]oxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?

The IUPAC name of [2-[acetyl(2-nitrooxyethyl)amino]acetyl]oxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 122699895) is [2-[acetyl(2-nitrooxyethyl)amino]acetyl]oxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

What is the SMILES notation for [2-[acetyl(2-nitrooxyethyl)amino]acetyl]oxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?

The canonical SMILES for [2-[acetyl(2-nitrooxyethyl)amino]acetyl]oxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate is CC(=O)N(CCO[N+](=O)[O-])CC(=O)OCOC(=O)C1=Cc2cc(Cl)c(C(C)(C)C)cc2OC1C(F)(F)F.

What is the InChIKey of [2-[acetyl(2-nitrooxyethyl)amino]acetyl]oxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?

The InChIKey is RXXUKWVWQKVRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF3N2O9/c1-12(29)27(5-6-36-28(32)33)10-18(30)34-11-35-20(31)14-7-13-8-16(23)15(21(2,3)4)9-17(13)37-19(14)22(24,25)26/h7-9,19H,5-6,10-11H2,1-4H3.

What are the key properties of [2-[acetyl(2-nitrooxyethyl)amino]acetyl]oxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?

[2-[acetyl(2-nitrooxyethyl)amino]acetyl]oxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 552.89 g/mol, XLogP of 3.44, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[acetyl(2-nitrooxyethyl)amino]acetyl]oxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 122699895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).