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

C20H19F6NO9 — CID 155182149

IUPAC2-(4-nitrooxybutanoyloxy)ethyl (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)OCCOC(=O)CCCO[N+](=O)[O-])=C2
InChIInChI=1S/C20H19F6NO9/c1-2-11-8-13(36-20(24,25)26)9-12-10-14(17(19(21,22)23)35-16(11)12)18(29)33-7-6-32-15(28)4-3-5-34-27(30)31/h8-10,17H,2-7H2,1H3/t17-/m0/s1
InChIKeyIVQCJFIBMVDPNH-KRWDZBQOSA-N
MW531.36 g/mol
LogP3.93
Rot. Bonds11

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

2-(4-nitrooxybutanoyloxy)ethyl (2S)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 155182149) has the molecular formula C20H19F6NO9 and a molecular weight of 531.36 g/mol. Its IUPAC name is 2-(4-nitrooxybutanoyloxy)ethyl (2S)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name2-(4-nitrooxybutanoyloxy)ethyl (2S)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID155182149
Molecular FormulaC20H19F6NO9
Molecular Weight531.36 g/mol
Exact Mass531.10
IUPAC Name2-(4-nitrooxybutanoyloxy)ethyl (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)OCCOC(=O)CCCO[N+](=O)[O-])=C2
InChIInChI=1S/C20H19F6NO9/c1-2-11-8-13(36-20(24,25)26)9-12-10-14(17(19(21,22)23)35-16(11)12)18(29)33-7-6-32-15(28)4-3-5-34-27(30)31/h8-10,17H,2-7H2,1H3/t17-/m0/s1
InChIKeyIVQCJFIBMVDPNH-KRWDZBQOSA-N
XLogP3.93
TPSA123.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.36
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 (2S)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 118248615
2-(2-nitrooxyethylsulfanyl)ethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699544
4-nitrooxybutanoyloxymethyl (2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182249
4-nitrosooxybutanoyloxymethyl (2S)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 144889662
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
2-nitrooxyethoxycarbonyloxymethyl 8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182445
methyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 154502126
4-nitrooxybutyl 6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 73026699
(2-nitrooxyacetyl)oxymethyl 8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699555

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrooxybutanoyloxy)ethyl (2S)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of 2-(4-nitrooxybutanoyloxy)ethyl (2S)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 155182149) is 2-(4-nitrooxybutanoyloxy)ethyl (2S)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for 2-(4-nitrooxybutanoyloxy)ethyl (2S)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for 2-(4-nitrooxybutanoyloxy)ethyl (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)OCCOC(=O)CCCO[N+](=O)[O-])=C2.
What is the InChIKey of 2-(4-nitrooxybutanoyloxy)ethyl (2S)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is IVQCJFIBMVDPNH-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H19F6NO9/c1-2-11-8-13(36-20(24,25)26)9-12-10-14(17(19(21,22)23)35-16(11)12)18(29)33-7-6-32-15(28)4-3-5-34-27(30)31/h8-10,17H,2-7H2,1H3/t17-/m0/s1.
What are the key properties of 2-(4-nitrooxybutanoyloxy)ethyl (2S)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
2-(4-nitrooxybutanoyloxy)ethyl (2S)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 531.36 g/mol, XLogP of 3.93, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrooxybutanoyloxy)ethyl (2S)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 155182149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).