1-[1-hydroxy-1-(4-nitrophenoxy)propoxy]-1-(4-nitrophenoxy)propan-1-ol

C18H20N2O9 — CID 88789772

IUPAC1-[1-hydroxy-1-(4-nitrophenoxy)propoxy]-1-(4-nitrophenoxy)propan-1-ol
SMILESCCC(O)(Oc1ccc([N+](=O)[O-])cc1)OC(O)(CC)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H20N2O9/c1-3-17(21,27-15-9-5-13(6-10-15)19(23)24)29-18(22,4-2)28-16-11-7-14(8-12-16)20(25)26/h5-12,21-22H,3-4H2,1-2H3
InChIKeyUXWHSWFBXFMTDP-UHFFFAOYSA-N
MW408.36 g/mol
LogP3.09
Rot. Bonds10

About 1-[1-hydroxy-1-(4-nitrophenoxy)propoxy]-1-(4-nitrophenoxy)propan-1-ol

1-[1-hydroxy-1-(4-nitrophenoxy)propoxy]-1-(4-nitrophenoxy)propan-1-ol (PubChem CID 88789772) has the molecular formula C18H20N2O9 and a molecular weight of 408.36 g/mol. Its IUPAC name is 1-[1-hydroxy-1-(4-nitrophenoxy)propoxy]-1-(4-nitrophenoxy)propan-1-ol.

Molecular Properties

Compound Name1-[1-hydroxy-1-(4-nitrophenoxy)propoxy]-1-(4-nitrophenoxy)propan-1-ol
PubChem CID88789772
Molecular FormulaC18H20N2O9
Molecular Weight408.36 g/mol
Exact Mass408.12
IUPAC Name1-[1-hydroxy-1-(4-nitrophenoxy)propoxy]-1-(4-nitrophenoxy)propan-1-ol
SMILESCCC(O)(Oc1ccc([N+](=O)[O-])cc1)OC(O)(CC)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H20N2O9/c1-3-17(21,27-15-9-5-13(6-10-15)19(23)24)29-18(22,4-2)28-16-11-7-14(8-12-16)20(25)26/h5-12,21-22H,3-4H2,1-2H3
InChIKeyUXWHSWFBXFMTDP-UHFFFAOYSA-N
XLogP3.09
TPSA154.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.36
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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Related Compounds

(2R)-2-methyl-2-(4-nitrophenoxy)butanoic acid
CID 46834518
1-[1-[1,1-bis(4-nitrophenoxy)ethoxy]-1-(4-nitrophenoxy)ethoxy]-4-nitrobenzene
CID 20979717
1-(1,1-diiodoethoxy)-4-nitrobenzene
CID 163767908
3-ethylpentan-3-ol;4-nitrobenzoic acid
CID 71350734
1-[3,4-diethyl-4-(4-nitrophenyl)hexan-3-yl]-4-nitrobenzene
CID 14740493
(4-nitrophenyl) ethaneperoxoate
CID 14923215
dimethylamino-(4-nitrophenoxy)-phenoxymethanethiol
CID 101092891
2-(4-nitrophenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol
CID 162347476
3-methyl-3-(4-nitrophenoxy)-1-phenylbutan-2-one
CID 158264769
N-(2-methylbutan-2-yl)-2-(4-nitrophenoxy)acetamide
CID 9012174
(E)-N-(4-nitrophenoxy)butan-2-imine
CID 11333252
3-[(4-nitroanilino)methyl]pentan-3-ol
CID 62060213

Frequently Asked Questions

What is the IUPAC name of 1-[1-hydroxy-1-(4-nitrophenoxy)propoxy]-1-(4-nitrophenoxy)propan-1-ol?
The IUPAC name of 1-[1-hydroxy-1-(4-nitrophenoxy)propoxy]-1-(4-nitrophenoxy)propan-1-ol (CID 88789772) is 1-[1-hydroxy-1-(4-nitrophenoxy)propoxy]-1-(4-nitrophenoxy)propan-1-ol.
What is the SMILES notation for 1-[1-hydroxy-1-(4-nitrophenoxy)propoxy]-1-(4-nitrophenoxy)propan-1-ol?
The canonical SMILES for 1-[1-hydroxy-1-(4-nitrophenoxy)propoxy]-1-(4-nitrophenoxy)propan-1-ol is CCC(O)(Oc1ccc([N+](=O)[O-])cc1)OC(O)(CC)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[1-hydroxy-1-(4-nitrophenoxy)propoxy]-1-(4-nitrophenoxy)propan-1-ol?
The InChIKey is UXWHSWFBXFMTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O9/c1-3-17(21,27-15-9-5-13(6-10-15)19(23)24)29-18(22,4-2)28-16-11-7-14(8-12-16)20(25)26/h5-12,21-22H,3-4H2,1-2H3.
What are the key properties of 1-[1-hydroxy-1-(4-nitrophenoxy)propoxy]-1-(4-nitrophenoxy)propan-1-ol?
1-[1-hydroxy-1-(4-nitrophenoxy)propoxy]-1-(4-nitrophenoxy)propan-1-ol has a molecular weight of 408.36 g/mol, XLogP of 3.09, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-hydroxy-1-(4-nitrophenoxy)propoxy]-1-(4-nitrophenoxy)propan-1-ol is sourced from PubChem (CID 88789772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).