4-nitrosooxybutanoyloxymethyl (2S)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C19H17F6NO8 — CID 144889662

IUPAC4-nitrosooxybutanoyloxymethyl (2S)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCCc1cc(OC(F)(F)F)cc2c1O[C@H](C(F)(F)F)C(C(=O)OCOC(=O)CCCON=O)=C2
InChIInChI=1S/C19H17F6NO8/c1-2-10-6-12(34-19(23,24)25)7-11-8-13(16(18(20,21)22)33-15(10)11)17(28)31-9-30-14(27)4-3-5-32-26-29/h6-8,16H,2-5,9H2,1H3/t16-/m0/s1
InChIKeyJMVOKMZWLLTYJZ-INIZCTEOSA-N
MW501.33 g/mol
LogP4.38
Rot. Bonds10

About 4-nitrosooxybutanoyloxymethyl (2S)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate

4-nitrosooxybutanoyloxymethyl (2S)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 144889662) has the molecular formula C19H17F6NO8 and a molecular weight of 501.33 g/mol. Its IUPAC name is 4-nitrosooxybutanoyloxymethyl (2S)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name4-nitrosooxybutanoyloxymethyl (2S)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID144889662
Molecular FormulaC19H17F6NO8
Molecular Weight501.33 g/mol
Exact Mass501.09
IUPAC Name4-nitrosooxybutanoyloxymethyl (2S)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCCc1cc(OC(F)(F)F)cc2c1O[C@H](C(F)(F)F)C(C(=O)OCOC(=O)CCCON=O)=C2
InChIInChI=1S/C19H17F6NO8/c1-2-10-6-12(34-19(23,24)25)7-11-8-13(16(18(20,21)22)33-15(10)11)17(28)31-9-30-14(27)4-3-5-32-26-29/h6-8,16H,2-5,9H2,1H3/t16-/m0/s1
InChIKeyJMVOKMZWLLTYJZ-INIZCTEOSA-N
XLogP4.38
TPSA109.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.33
LogP ≤ 54.38
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

4-nitrosooxybutoxycarbonyloxymethyl (2S)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 118248654
3-nitrooxypropanoyloxymethyl (2S)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 118248637
2-(4-nitrooxybutanoyloxy)ethyl (2S)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182149
2-nitrooxyethoxycarbonyloxymethyl (2S)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 118248615
methyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 154502126
4-nitrooxybutanoyloxymethyl (2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182249
1-aminooxyethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 144889896
3-nitrooxypropanoyloxymethyl (2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182469
3-nitrooxypropanoyloxymethyl 8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182466
aminooxymethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate;formic acid;hydroxyazanium;pyrrolidine
CID 144889930
2-(2-nitrooxyethylsulfanyl)ethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699544
ethyl (2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 138563884

Frequently Asked Questions

What is the IUPAC name of 4-nitrosooxybutanoyloxymethyl (2S)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of 4-nitrosooxybutanoyloxymethyl (2S)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 144889662) is 4-nitrosooxybutanoyloxymethyl (2S)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for 4-nitrosooxybutanoyloxymethyl (2S)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for 4-nitrosooxybutanoyloxymethyl (2S)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate is CCc1cc(OC(F)(F)F)cc2c1O[C@H](C(F)(F)F)C(C(=O)OCOC(=O)CCCON=O)=C2.
What is the InChIKey of 4-nitrosooxybutanoyloxymethyl (2S)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is JMVOKMZWLLTYJZ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H17F6NO8/c1-2-10-6-12(34-19(23,24)25)7-11-8-13(16(18(20,21)22)33-15(10)11)17(28)31-9-30-14(27)4-3-5-32-26-29/h6-8,16H,2-5,9H2,1H3/t16-/m0/s1.
What are the key properties of 4-nitrosooxybutanoyloxymethyl (2S)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
4-nitrosooxybutanoyloxymethyl (2S)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 501.33 g/mol, XLogP of 4.38, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrosooxybutanoyloxymethyl (2S)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 144889662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).