4-nitrooxybutanoyloxymethyl (2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C18H15F6NO9 — CID 155182249

IUPAC4-nitrooxybutanoyloxymethyl (2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCc1cc(OC(F)(F)F)cc2c1O[C@H](C(F)(F)F)C(C(=O)OCOC(=O)CCCO[N+](=O)[O-])=C2
InChIInChI=1S/C18H15F6NO9/c1-9-5-11(34-18(22,23)24)6-10-7-12(15(17(19,20)21)33-14(9)10)16(27)31-8-30-13(26)3-2-4-32-25(28)29/h5-7,15H,2-4,8H2,1H3/t15-/m0/s1
InChIKeyFBZYEZCSLAIFKC-HNNXBMFYSA-N
MW503.30 g/mol
LogP3.63
Rot. Bonds9

About 4-nitrooxybutanoyloxymethyl (2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate

4-nitrooxybutanoyloxymethyl (2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 155182249) has the molecular formula C18H15F6NO9 and a molecular weight of 503.30 g/mol. Its IUPAC name is 4-nitrooxybutanoyloxymethyl (2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name4-nitrooxybutanoyloxymethyl (2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID155182249
Molecular FormulaC18H15F6NO9
Molecular Weight503.30 g/mol
Exact Mass503.07
IUPAC Name4-nitrooxybutanoyloxymethyl (2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCc1cc(OC(F)(F)F)cc2c1O[C@H](C(F)(F)F)C(C(=O)OCOC(=O)CCCO[N+](=O)[O-])=C2
InChIInChI=1S/C18H15F6NO9/c1-9-5-11(34-18(22,23)24)6-10-7-12(15(17(19,20)21)33-14(9)10)16(27)31-8-30-13(26)3-2-4-32-25(28)29/h5-7,15H,2-4,8H2,1H3/t15-/m0/s1
InChIKeyFBZYEZCSLAIFKC-HNNXBMFYSA-N
XLogP3.63
TPSA123.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.30
LogP ≤ 53.63
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': '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 4-nitrooxybutanoyloxymethyl (2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of 4-nitrooxybutanoyloxymethyl (2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 155182249) is 4-nitrooxybutanoyloxymethyl (2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for 4-nitrooxybutanoyloxymethyl (2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for 4-nitrooxybutanoyloxymethyl (2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate is Cc1cc(OC(F)(F)F)cc2c1O[C@H](C(F)(F)F)C(C(=O)OCOC(=O)CCCO[N+](=O)[O-])=C2.
What is the InChIKey of 4-nitrooxybutanoyloxymethyl (2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is FBZYEZCSLAIFKC-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H15F6NO9/c1-9-5-11(34-18(22,23)24)6-10-7-12(15(17(19,20)21)33-14(9)10)16(27)31-8-30-13(26)3-2-4-32-25(28)29/h5-7,15H,2-4,8H2,1H3/t15-/m0/s1.
What are the key properties of 4-nitrooxybutanoyloxymethyl (2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
4-nitrooxybutanoyloxymethyl (2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 503.30 g/mol, XLogP of 3.63, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrooxybutanoyloxymethyl (2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 155182249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).