1-(3-nitrooxybutoxycarbonyloxy)ethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C21H21F6NO10 — CID 155182452

IUPAC1-(3-nitrooxybutoxycarbonyloxy)ethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCCc1cc(OC(F)(F)F)cc2c1OC(C(F)(F)F)C(C(=O)OC(C)OC(=O)OCCC(C)O[N+](=O)[O-])=C2
InChIInChI=1S/C21H21F6NO10/c1-4-12-7-14(37-21(25,26)27)8-13-9-15(17(20(22,23)24)36-16(12)13)18(29)34-11(3)35-19(30)33-6-5-10(2)38-28(31)32/h7-11,17H,4-6H2,1-3H3
InChIKeyJSSNIUCYFQBJEI-UHFFFAOYSA-N
MW561.38 g/mol
LogP4.88
Rot. Bonds10

About 1-(3-nitrooxybutoxycarbonyloxy)ethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate

1-(3-nitrooxybutoxycarbonyloxy)ethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 155182452) has the molecular formula C21H21F6NO10 and a molecular weight of 561.38 g/mol. Its IUPAC name is 1-(3-nitrooxybutoxycarbonyloxy)ethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name1-(3-nitrooxybutoxycarbonyloxy)ethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID155182452
Molecular FormulaC21H21F6NO10
Molecular Weight561.38 g/mol
Exact Mass561.11
IUPAC Name1-(3-nitrooxybutoxycarbonyloxy)ethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCCc1cc(OC(F)(F)F)cc2c1OC(C(F)(F)F)C(C(=O)OC(C)OC(=O)OCCC(C)O[N+](=O)[O-])=C2
InChIInChI=1S/C21H21F6NO10/c1-4-12-7-14(37-21(25,26)27)8-13-9-15(17(20(22,23)24)36-16(12)13)18(29)34-11(3)35-19(30)33-6-5-10(2)38-28(31)32/h7-11,17H,4-6H2,1-3H3
InChIKeyJSSNIUCYFQBJEI-UHFFFAOYSA-N
XLogP4.88
TPSA132.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.38
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 1-(3-nitrooxybutoxycarbonyloxy)ethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of 1-(3-nitrooxybutoxycarbonyloxy)ethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 155182452) is 1-(3-nitrooxybutoxycarbonyloxy)ethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for 1-(3-nitrooxybutoxycarbonyloxy)ethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for 1-(3-nitrooxybutoxycarbonyloxy)ethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate is CCc1cc(OC(F)(F)F)cc2c1OC(C(F)(F)F)C(C(=O)OC(C)OC(=O)OCCC(C)O[N+](=O)[O-])=C2.
What is the InChIKey of 1-(3-nitrooxybutoxycarbonyloxy)ethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is JSSNIUCYFQBJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F6NO10/c1-4-12-7-14(37-21(25,26)27)8-13-9-15(17(20(22,23)24)36-16(12)13)18(29)34-11(3)35-19(30)33-6-5-10(2)38-28(31)32/h7-11,17H,4-6H2,1-3H3.
What are the key properties of 1-(3-nitrooxybutoxycarbonyloxy)ethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
1-(3-nitrooxybutoxycarbonyloxy)ethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 561.38 g/mol, XLogP of 4.88, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrooxybutoxycarbonyloxy)ethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 155182452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).