[4-[7-(6-nitrooxyhexanoyloxy)-4-oxochromen-3-yl]phenyl] 6-nitrooxyhexanoate

C27H28N2O12 — CID 59445494

IUPAC[4-[7-(6-nitrooxyhexanoyloxy)-4-oxochromen-3-yl]phenyl] 6-nitrooxyhexanoate
SMILESO=C(CCCCCO[N+](=O)[O-])Oc1ccc(-c2coc3cc(OC(=O)CCCCCO[N+](=O)[O-])ccc3c2=O)cc1
InChIInChI=1S/C27H28N2O12/c30-25(7-3-1-5-15-38-28(33)34)40-20-11-9-19(10-12-20)23-18-37-24-17-21(13-14-22(24)27(23)32)41-26(31)8-4-2-6-16-39-29(35)36/h9-14,17-18H,1-8,15-16H2
InChIKeyVWCBMSQXQZLYQB-UHFFFAOYSA-N
MW572.52 g/mol
LogP4.81
Rot. Bonds17

About [4-[7-(6-nitrooxyhexanoyloxy)-4-oxochromen-3-yl]phenyl] 6-nitrooxyhexanoate

[4-[7-(6-nitrooxyhexanoyloxy)-4-oxochromen-3-yl]phenyl] 6-nitrooxyhexanoate (PubChem CID 59445494) has the molecular formula C27H28N2O12 and a molecular weight of 572.52 g/mol. Its IUPAC name is [4-[7-(6-nitrooxyhexanoyloxy)-4-oxochromen-3-yl]phenyl] 6-nitrooxyhexanoate.

Molecular Properties

Compound Name[4-[7-(6-nitrooxyhexanoyloxy)-4-oxochromen-3-yl]phenyl] 6-nitrooxyhexanoate
PubChem CID59445494
Molecular FormulaC27H28N2O12
Molecular Weight572.52 g/mol
Exact Mass572.16
IUPAC Name[4-[7-(6-nitrooxyhexanoyloxy)-4-oxochromen-3-yl]phenyl] 6-nitrooxyhexanoate
SMILESO=C(CCCCCO[N+](=O)[O-])Oc1ccc(-c2coc3cc(OC(=O)CCCCCO[N+](=O)[O-])ccc3c2=O)cc1
InChIInChI=1S/C27H28N2O12/c30-25(7-3-1-5-15-38-28(33)34)40-20-11-9-19(10-12-20)23-18-37-24-17-21(13-14-22(24)27(23)32)41-26(31)8-4-2-6-16-39-29(35)36/h9-14,17-18H,1-8,15-16H2
InChIKeyVWCBMSQXQZLYQB-UHFFFAOYSA-N
XLogP4.81
TPSA187.55 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.52
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-(4-decoxyphenyl)-4-oxochromen-7-yl] decanoate
CID 100957035
[4-(7-methoxy-4-oxochromen-3-yl)phenyl] octadecanoate
CID 46887096
[4-(7-hydroxy-4-oxochromen-3-yl)phenyl] (Z)-octadec-9-enoate
CID 15484321
6-(4-oxo-3-phenylchromen-7-yl)oxyhexanoic acid
CID 54129732
[3-(4-fluorophenyl)-4-oxochromen-7-yl] 6-[(2-phenoxyacetyl)amino]hexanoate
CID 5195200
(4-nitrophenyl) 6-nitrooxyhexanoate
CID 118913821
7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one;[3-(4-hydroxyphenyl)-4-oxochromen-7-yl] 2-chloroacetate
CID 158879898
[3-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl] (Z)-octadec-9-enoate
CID 102295429
[3-(4-bromophenyl)-4-oxochromen-7-yl] 3-cyclopentylpropanoate
CID 4630049
(4-oxo-3-phenylchromen-7-yl) 2-phenoxyacetate
CID 8913011
(4-oxo-3-phenylchromen-7-yl) 2-methoxyacetate
CID 23965769
[3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-(2-bromo-4-ethylphenoxy)butanoate
CID 2074786

Frequently Asked Questions

What is the IUPAC name of [4-[7-(6-nitrooxyhexanoyloxy)-4-oxochromen-3-yl]phenyl] 6-nitrooxyhexanoate?
The IUPAC name of [4-[7-(6-nitrooxyhexanoyloxy)-4-oxochromen-3-yl]phenyl] 6-nitrooxyhexanoate (CID 59445494) is [4-[7-(6-nitrooxyhexanoyloxy)-4-oxochromen-3-yl]phenyl] 6-nitrooxyhexanoate.
What is the SMILES notation for [4-[7-(6-nitrooxyhexanoyloxy)-4-oxochromen-3-yl]phenyl] 6-nitrooxyhexanoate?
The canonical SMILES for [4-[7-(6-nitrooxyhexanoyloxy)-4-oxochromen-3-yl]phenyl] 6-nitrooxyhexanoate is O=C(CCCCCO[N+](=O)[O-])Oc1ccc(-c2coc3cc(OC(=O)CCCCCO[N+](=O)[O-])ccc3c2=O)cc1.
What is the InChIKey of [4-[7-(6-nitrooxyhexanoyloxy)-4-oxochromen-3-yl]phenyl] 6-nitrooxyhexanoate?
The InChIKey is VWCBMSQXQZLYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O12/c30-25(7-3-1-5-15-38-28(33)34)40-20-11-9-19(10-12-20)23-18-37-24-17-21(13-14-22(24)27(23)32)41-26(31)8-4-2-6-16-39-29(35)36/h9-14,17-18H,1-8,15-16H2.
What are the key properties of [4-[7-(6-nitrooxyhexanoyloxy)-4-oxochromen-3-yl]phenyl] 6-nitrooxyhexanoate?
[4-[7-(6-nitrooxyhexanoyloxy)-4-oxochromen-3-yl]phenyl] 6-nitrooxyhexanoate has a molecular weight of 572.52 g/mol, XLogP of 4.81, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-(6-nitrooxyhexanoyloxy)-4-oxochromen-3-yl]phenyl] 6-nitrooxyhexanoate is sourced from PubChem (CID 59445494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).