butyl 3-(2,4-dinitrophenoxy)-5-hydroxybenzoate

C17H16N2O8 — CID 101039852

IUPACbutyl 3-(2,4-dinitrophenoxy)-5-hydroxybenzoate
SMILESCCCCOC(=O)c1cc(O)cc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIInChI=1S/C17H16N2O8/c1-2-3-6-26-17(21)11-7-13(20)10-14(8-11)27-16-5-4-12(18(22)23)9-15(16)19(24)25/h4-5,7-10,20H,2-3,6H2,1H3
InChIKeyXCMCLWDTNMTBBE-UHFFFAOYSA-N
MW376.32 g/mol
LogP3.96
Rot. Bonds8

About butyl 3-(2,4-dinitrophenoxy)-5-hydroxybenzoate

butyl 3-(2,4-dinitrophenoxy)-5-hydroxybenzoate (PubChem CID 101039852) has the molecular formula C17H16N2O8 and a molecular weight of 376.32 g/mol. Its IUPAC name is butyl 3-(2,4-dinitrophenoxy)-5-hydroxybenzoate.

Molecular Properties

Compound Namebutyl 3-(2,4-dinitrophenoxy)-5-hydroxybenzoate
PubChem CID101039852
Molecular FormulaC17H16N2O8
Molecular Weight376.32 g/mol
Exact Mass376.09
IUPAC Namebutyl 3-(2,4-dinitrophenoxy)-5-hydroxybenzoate
SMILESCCCCOC(=O)c1cc(O)cc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIInChI=1S/C17H16N2O8/c1-2-3-6-26-17(21)11-7-13(20)10-14(8-11)27-16-5-4-12(18(22)23)9-15(16)19(24)25/h4-5,7-10,20H,2-3,6H2,1H3
InChIKeyXCMCLWDTNMTBBE-UHFFFAOYSA-N
XLogP3.96
TPSA142.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

2,4-dinitro-1-(4-propoxyphenoxy)benzene
CID 9111018
propyl 3-nitro-4-phenoxybenzoate
CID 59878183
butyl 4-[2-nitro-4-(propan-2-ylsulfamoyl)phenoxy]benzoate
CID 18230381
1-dodecoxy-2,4-dinitrobenzene
CID 101149819
(2,4-dinitrophenyl) pentanoate
CID 71404931
[2-(4-acetyloxyphenyl)-2-oxoethyl] 3-(2,4-dinitrophenoxy)benzoate
CID 126188724
hexyl 2-hexoxy-5-nitrobenzoate
CID 139925523
butyl 4-[(2-methoxy-5-nitrophenyl)sulfonylamino]benzoate
CID 8822475
pentyl 4-amino-3-nitrobenzoate
CID 14047496
2-butoxy-5-nitrophenol
CID 141158099
propyl 4-(2,4-dinitroanilino)benzoate
CID 71388032
butyl 4-[2-(2-methoxy-4-nitroanilino)-2-oxoethoxy]benzoate
CID 7984528

Frequently Asked Questions

What is the IUPAC name of butyl 3-(2,4-dinitrophenoxy)-5-hydroxybenzoate?
The IUPAC name of butyl 3-(2,4-dinitrophenoxy)-5-hydroxybenzoate (CID 101039852) is butyl 3-(2,4-dinitrophenoxy)-5-hydroxybenzoate.
What is the SMILES notation for butyl 3-(2,4-dinitrophenoxy)-5-hydroxybenzoate?
The canonical SMILES for butyl 3-(2,4-dinitrophenoxy)-5-hydroxybenzoate is CCCCOC(=O)c1cc(O)cc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1.
What is the InChIKey of butyl 3-(2,4-dinitrophenoxy)-5-hydroxybenzoate?
The InChIKey is XCMCLWDTNMTBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O8/c1-2-3-6-26-17(21)11-7-13(20)10-14(8-11)27-16-5-4-12(18(22)23)9-15(16)19(24)25/h4-5,7-10,20H,2-3,6H2,1H3.
What are the key properties of butyl 3-(2,4-dinitrophenoxy)-5-hydroxybenzoate?
butyl 3-(2,4-dinitrophenoxy)-5-hydroxybenzoate has a molecular weight of 376.32 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(2,4-dinitrophenoxy)-5-hydroxybenzoate is sourced from PubChem (CID 101039852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).