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

C18H15F6NO10 — CID 118248615

IUPAC2-nitrooxyethoxycarbonyloxymethyl (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)OCCO[N+](=O)[O-])=C2
InChIInChI=1S/C18H15F6NO10/c1-2-9-5-11(35-18(22,23)24)6-10-7-12(14(17(19,20)21)34-13(9)10)15(26)31-8-32-16(27)30-3-4-33-25(28)29/h5-7,14H,2-4,8H2,1H3/t14-/m0/s1
InChIKeyUUQVSERNLWGNLT-AWEZNQCLSA-N
MW519.30 g/mol
LogP3.72
Rot. Bonds9

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

2-nitrooxyethoxycarbonyloxymethyl (2S)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 118248615) has the molecular formula C18H15F6NO10 and a molecular weight of 519.30 g/mol. Its IUPAC name is 2-nitrooxyethoxycarbonyloxymethyl (2S)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name2-nitrooxyethoxycarbonyloxymethyl (2S)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID118248615
Molecular FormulaC18H15F6NO10
Molecular Weight519.30 g/mol
Exact Mass519.06
IUPAC Name2-nitrooxyethoxycarbonyloxymethyl (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)OCCO[N+](=O)[O-])=C2
InChIInChI=1S/C18H15F6NO10/c1-2-9-5-11(35-18(22,23)24)6-10-7-12(14(17(19,20)21)34-13(9)10)15(26)31-8-32-16(27)30-3-4-33-25(28)29/h5-7,14H,2-4,8H2,1H3/t14-/m0/s1
InChIKeyUUQVSERNLWGNLT-AWEZNQCLSA-N
XLogP3.72
TPSA132.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.30
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-nitrooxypropanoyloxymethyl (2S)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 118248637
2-nitrooxyethoxycarbonyloxymethyl 8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182445
2-(4-nitrooxybutanoyloxy)ethyl (2S)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182149
2-(2-nitrooxyethylsulfanyl)ethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699544
4-nitrosooxybutoxycarbonyloxymethyl (2S)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 118248654
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
2-[2-[[8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]ethoxy]ethyl nitrate
CID 122699641
[(2S)-4-nitrooxybutan-2-yl]oxycarbonyloxymethyl (2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182358
4-nitrooxybutanoyloxymethyl (2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182249
(2-nitrooxyacetyl)oxymethyl 8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699555
methyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 154502126

Frequently Asked Questions

What is the IUPAC name of 2-nitrooxyethoxycarbonyloxymethyl (2S)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of 2-nitrooxyethoxycarbonyloxymethyl (2S)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 118248615) is 2-nitrooxyethoxycarbonyloxymethyl (2S)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for 2-nitrooxyethoxycarbonyloxymethyl (2S)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for 2-nitrooxyethoxycarbonyloxymethyl (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)OCCO[N+](=O)[O-])=C2.
What is the InChIKey of 2-nitrooxyethoxycarbonyloxymethyl (2S)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is UUQVSERNLWGNLT-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H15F6NO10/c1-2-9-5-11(35-18(22,23)24)6-10-7-12(14(17(19,20)21)34-13(9)10)15(26)31-8-32-16(27)30-3-4-33-25(28)29/h5-7,14H,2-4,8H2,1H3/t14-/m0/s1.
What are the key properties of 2-nitrooxyethoxycarbonyloxymethyl (2S)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
2-nitrooxyethoxycarbonyloxymethyl (2S)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 519.30 g/mol, XLogP of 3.72, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitrooxyethoxycarbonyloxymethyl (2S)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 118248615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).