6-nitrooxyhexyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxochromen-7-yl]oxyacetate

C25H25NO11 — CID 71723599

IUPAC6-nitrooxyhexyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxochromen-7-yl]oxyacetate
SMILESO=C(COc1cc(O)c2c(=O)cc(-c3ccc4c(c3)OCCO4)oc2c1)OCCCCCCO[N+](=O)[O-]
InChIInChI=1S/C25H25NO11/c27-18-12-17(35-15-24(29)34-7-3-1-2-4-8-36-26(30)31)13-23-25(18)19(28)14-21(37-23)16-5-6-20-22(11-16)33-10-9-32-20/h5-6,11-14,27H,1-4,7-10,15H2
InChIKeyJOCZGATZURCUEP-UHFFFAOYSA-N
MW515.47 g/mol
LogP3.63
Rot. Bonds12

About 6-nitrooxyhexyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxochromen-7-yl]oxyacetate

6-nitrooxyhexyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxochromen-7-yl]oxyacetate (PubChem CID 71723599) has the molecular formula C25H25NO11 and a molecular weight of 515.47 g/mol. Its IUPAC name is 6-nitrooxyhexyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxochromen-7-yl]oxyacetate.

Molecular Properties

Compound Name6-nitrooxyhexyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxochromen-7-yl]oxyacetate
PubChem CID71723599
Molecular FormulaC25H25NO11
Molecular Weight515.47 g/mol
Exact Mass515.14
IUPAC Name6-nitrooxyhexyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxochromen-7-yl]oxyacetate
SMILESO=C(COc1cc(O)c2c(=O)cc(-c3ccc4c(c3)OCCO4)oc2c1)OCCCCCCO[N+](=O)[O-]
InChIInChI=1S/C25H25NO11/c27-18-12-17(35-15-24(29)34-7-3-1-2-4-8-36-26(30)31)13-23-25(18)19(28)14-21(37-23)16-5-6-20-22(11-16)33-10-9-32-20/h5-6,11-14,27H,1-4,7-10,15H2
InChIKeyJOCZGATZURCUEP-UHFFFAOYSA-N
XLogP3.63
TPSA156.80 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.47
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

7-[2-(tert-butylamino)ethoxy]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxychromen-4-one
CID 25266796
(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxymethyl 5-nitrooxypentanoate
CID 46887221
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,7-dihydroxychromen-4-one
CID 25267158
4-bromobutyl 2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyacetate
CID 53486698
7-hexoxy-2-(4-hexoxyphenyl)-5-hydroxychromen-4-one
CID 132568297
8-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoctanoic acid
CID 172994915
sodium 2-hydroxy-5-(5-hydroxy-4-oxo-7-propoxychromen-2-yl)phenolate
CID 177001497
7-(8-bromooctoxy)-5-hydroxy-2-phenylchromen-4-one
CID 172994912
tert-butyl 2-[2-(3,4-dimethoxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxyacetate
CID 69027346
5-hydroxy-7-(2-hydroxyethoxy)-2-phenylchromen-4-one
CID 15896568
8-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-N-hydroxyoctanamide
CID 159103073
8-[2-[4-[3-(dimethylamino)propoxy]phenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-N-hydroxyoctanamide
CID 162668963

Frequently Asked Questions

What is the IUPAC name of 6-nitrooxyhexyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxochromen-7-yl]oxyacetate?
The IUPAC name of 6-nitrooxyhexyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxochromen-7-yl]oxyacetate (CID 71723599) is 6-nitrooxyhexyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxochromen-7-yl]oxyacetate.
What is the SMILES notation for 6-nitrooxyhexyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxochromen-7-yl]oxyacetate?
The canonical SMILES for 6-nitrooxyhexyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxochromen-7-yl]oxyacetate is O=C(COc1cc(O)c2c(=O)cc(-c3ccc4c(c3)OCCO4)oc2c1)OCCCCCCO[N+](=O)[O-].
What is the InChIKey of 6-nitrooxyhexyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxochromen-7-yl]oxyacetate?
The InChIKey is JOCZGATZURCUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO11/c27-18-12-17(35-15-24(29)34-7-3-1-2-4-8-36-26(30)31)13-23-25(18)19(28)14-21(37-23)16-5-6-20-22(11-16)33-10-9-32-20/h5-6,11-14,27H,1-4,7-10,15H2.
What are the key properties of 6-nitrooxyhexyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxochromen-7-yl]oxyacetate?
6-nitrooxyhexyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxochromen-7-yl]oxyacetate has a molecular weight of 515.47 g/mol, XLogP of 3.63, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitrooxyhexyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxochromen-7-yl]oxyacetate is sourced from PubChem (CID 71723599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).