[3-(4-nitrophenoxy)carbonyloxy-2-propanoyloxypropyl] propanoate

C16H19NO9 — CID 135193632

IUPAC[3-(4-nitrophenoxy)carbonyloxy-2-propanoyloxypropyl] propanoate
SMILESCCC(=O)OCC(COC(=O)Oc1ccc([N+](=O)[O-])cc1)OC(=O)CC
InChIInChI=1S/C16H19NO9/c1-3-14(18)23-9-13(25-15(19)4-2)10-24-16(20)26-12-7-5-11(6-8-12)17(21)22/h5-8,13H,3-4,9-10H2,1-2H3
InChIKeyWKEOHWROOGBLPQ-UHFFFAOYSA-N
MW369.33 g/mol
LogP2.39
Rot. Bonds9

About [3-(4-nitrophenoxy)carbonyloxy-2-propanoyloxypropyl] propanoate

[3-(4-nitrophenoxy)carbonyloxy-2-propanoyloxypropyl] propanoate (PubChem CID 135193632) has the molecular formula C16H19NO9 and a molecular weight of 369.33 g/mol. Its IUPAC name is [3-(4-nitrophenoxy)carbonyloxy-2-propanoyloxypropyl] propanoate.

Molecular Properties

Compound Name[3-(4-nitrophenoxy)carbonyloxy-2-propanoyloxypropyl] propanoate
PubChem CID135193632
Molecular FormulaC16H19NO9
Molecular Weight369.33 g/mol
Exact Mass369.11
IUPAC Name[3-(4-nitrophenoxy)carbonyloxy-2-propanoyloxypropyl] propanoate
SMILESCCC(=O)OCC(COC(=O)Oc1ccc([N+](=O)[O-])cc1)OC(=O)CC
InChIInChI=1S/C16H19NO9/c1-3-14(18)23-9-13(25-15(19)4-2)10-24-16(20)26-12-7-5-11(6-8-12)17(21)22/h5-8,13H,3-4,9-10H2,1-2H3
InChIKeyWKEOHWROOGBLPQ-UHFFFAOYSA-N
XLogP2.39
TPSA131.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze [3-(4-nitrophenoxy)carbonyloxy-2-propanoyloxypropyl] propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-dihexoxypropyl (4-nitrophenyl) carbonate
CID 155782361
[2-hydroxy-2-(1-methoxybutan-2-yloxy)ethyl] (4-nitrophenyl) carbonate
CID 90147012
butan-2-yl (4-nitrophenyl) carbonate
CID 58378341
[2-methoxy-2-(1-methoxybutan-2-yloxy)ethyl] (4-nitrophenyl) carbonate
CID 90231829
(4-nitrophenoxy)carbonyloxymethyl 2-methylpropanoate
CID 18475374
2-[1-(4-methoxyphenyl)ethoxy]propyl (4-nitrophenyl) carbonate
CID 169443741
[9-heptadecan-9-yloxy-2-[(4-nitrophenoxy)carbonyloxymethyl]-9-oxononyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 172607810
decyl (4-nitrophenyl) carbonate
CID 139808256
(4-nitrophenyl) tetratriacontan-17-yl carbonate
CID 58391317
henicosan-11-yl (4-nitrophenyl) carbonate
CID 177314956
1,3-dihydroxypropan-2-yl 6-ethyl-4-(4-nitrophenoxy)carbonyloxyoctanoate
CID 175151760
2-(diethylamino)ethyl (4-nitrophenyl) carbonate
CID 23330309

Frequently Asked Questions

What is the IUPAC name of [3-(4-nitrophenoxy)carbonyloxy-2-propanoyloxypropyl] propanoate?
The IUPAC name of [3-(4-nitrophenoxy)carbonyloxy-2-propanoyloxypropyl] propanoate (CID 135193632) is [3-(4-nitrophenoxy)carbonyloxy-2-propanoyloxypropyl] propanoate.
What is the SMILES notation for [3-(4-nitrophenoxy)carbonyloxy-2-propanoyloxypropyl] propanoate?
The canonical SMILES for [3-(4-nitrophenoxy)carbonyloxy-2-propanoyloxypropyl] propanoate is CCC(=O)OCC(COC(=O)Oc1ccc([N+](=O)[O-])cc1)OC(=O)CC.
What is the InChIKey of [3-(4-nitrophenoxy)carbonyloxy-2-propanoyloxypropyl] propanoate?
The InChIKey is WKEOHWROOGBLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO9/c1-3-14(18)23-9-13(25-15(19)4-2)10-24-16(20)26-12-7-5-11(6-8-12)17(21)22/h5-8,13H,3-4,9-10H2,1-2H3.
What are the key properties of [3-(4-nitrophenoxy)carbonyloxy-2-propanoyloxypropyl] propanoate?
[3-(4-nitrophenoxy)carbonyloxy-2-propanoyloxypropyl] propanoate has a molecular weight of 369.33 g/mol, XLogP of 2.39, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-nitrophenoxy)carbonyloxy-2-propanoyloxypropyl] propanoate is sourced from PubChem (CID 135193632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).