2,3-bis(4-methoxyphenoxy)propyl nitrate

C17H19NO7 — CID 3257103

IUPAC2,3-bis(4-methoxyphenoxy)propyl nitrate
SMILESCOc1ccc(OCC(CO[N+](=O)[O-])Oc2ccc(OC)cc2)cc1
InChIInChI=1S/C17H19NO7/c1-21-13-3-7-15(8-4-13)23-11-17(12-24-18(19)20)25-16-9-5-14(22-2)6-10-16/h3-10,17H,11-12H2,1-2H3
InChIKeyJTHXFNDYUDSLLY-UHFFFAOYSA-N
MW349.34 g/mol
LogP2.74
Rot. Bonds10

About 2,3-bis(4-methoxyphenoxy)propyl nitrate

2,3-bis(4-methoxyphenoxy)propyl nitrate (PubChem CID 3257103) has the molecular formula C17H19NO7 and a molecular weight of 349.34 g/mol. Its IUPAC name is 2,3-bis(4-methoxyphenoxy)propyl nitrate.

Molecular Properties

Compound Name2,3-bis(4-methoxyphenoxy)propyl nitrate
PubChem CID3257103
Molecular FormulaC17H19NO7
Molecular Weight349.34 g/mol
Exact Mass349.12
IUPAC Name2,3-bis(4-methoxyphenoxy)propyl nitrate
SMILESCOc1ccc(OCC(CO[N+](=O)[O-])Oc2ccc(OC)cc2)cc1
InChIInChI=1S/C17H19NO7/c1-21-13-3-7-15(8-4-13)23-11-17(12-24-18(19)20)25-16-9-5-14(22-2)6-10-16/h3-10,17H,11-12H2,1-2H3
InChIKeyJTHXFNDYUDSLLY-UHFFFAOYSA-N
XLogP2.74
TPSA89.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-nitrooxy-3-(4-nitrophenoxy)propan-2-yl] nitrate
CID 54170607
2,3-bis(4-methylphenoxy)propan-1-ol
CID 3031029
[(2S)-2-hydroxy-3-phenoxypropyl] nitrate
CID 177409654
(2S,4S)-2-(6-methoxynaphthalen-2-yl)-2-methyl-4,5-dinitrooxypentanoic acid
CID 87079878
N-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-nitrobenzamide
CID 889930
1-chloroethanol;1-methoxy-4-nitrobenzene
CID 145362894
[2-hydroxy-2-(4-methoxyphenyl)propyl] nitrate
CID 10751764
[1-(4-nitrophenoxy)-3-phosphonooxypropan-2-yl] dihydrogen phosphate
CID 88813583
1-(2,4-dinitropentan-3-yl)-4-methoxybenzene
CID 14176835
1-(4-methoxyphenoxy)butane-2,3-dione
CID 69127399
3-(4-methoxyphenyl)-2-nitropropanethioic S-acid
CID 87676467
1-[(Z)-3-bromo-4-(4-methoxyphenoxy)but-2-enoxy]-4-nitrobenzene
CID 122234621

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(4-methoxyphenoxy)propyl nitrate?
The IUPAC name of 2,3-bis(4-methoxyphenoxy)propyl nitrate (CID 3257103) is 2,3-bis(4-methoxyphenoxy)propyl nitrate.
What is the SMILES notation for 2,3-bis(4-methoxyphenoxy)propyl nitrate?
The canonical SMILES for 2,3-bis(4-methoxyphenoxy)propyl nitrate is COc1ccc(OCC(CO[N+](=O)[O-])Oc2ccc(OC)cc2)cc1.
What is the InChIKey of 2,3-bis(4-methoxyphenoxy)propyl nitrate?
The InChIKey is JTHXFNDYUDSLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO7/c1-21-13-3-7-15(8-4-13)23-11-17(12-24-18(19)20)25-16-9-5-14(22-2)6-10-16/h3-10,17H,11-12H2,1-2H3.
What are the key properties of 2,3-bis(4-methoxyphenoxy)propyl nitrate?
2,3-bis(4-methoxyphenoxy)propyl nitrate has a molecular weight of 349.34 g/mol, XLogP of 2.74, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(4-methoxyphenoxy)propyl nitrate is sourced from PubChem (CID 3257103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).