ethyl 2-(4-nitrophenyl)hexanoate

C14H19NO4 — CID 67154048

IUPACethyl 2-(4-nitrophenyl)hexanoate
SMILESCCCCC(C(=O)OCC)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H19NO4/c1-3-5-6-13(14(16)19-4-2)11-7-9-12(10-8-11)15(17)18/h7-10,13H,3-6H2,1-2H3
InChIKeyKZHQCOYZQCOWDF-UHFFFAOYSA-N
MW265.31 g/mol
LogP3.43
Rot. Bonds7

About ethyl 2-(4-nitrophenyl)hexanoate

ethyl 2-(4-nitrophenyl)hexanoate (PubChem CID 67154048) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is ethyl 2-(4-nitrophenyl)hexanoate.

Molecular Properties

Compound Nameethyl 2-(4-nitrophenyl)hexanoate
PubChem CID67154048
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Nameethyl 2-(4-nitrophenyl)hexanoate
SMILESCCCCC(C(=O)OCC)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H19NO4/c1-3-5-6-13(14(16)19-4-2)11-7-9-12(10-8-11)15(17)18/h7-10,13H,3-6H2,1-2H3
InChIKeyKZHQCOYZQCOWDF-UHFFFAOYSA-N
XLogP3.43
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-(4-nitrophenyl)hexanoate 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

ethyl 4-amino-2-(4-nitrophenyl)butanoate
CID 118348003
(4-nitrophenyl) 2-(4-nitrophenyl)hexanoate
CID 151237012
diethyl 2-[1-(4-nitrophenyl)pentyl]propanedioate
CID 11792240
ethyl 2-(4-nitrophenyl)-8-phenylsulfanyloctanoate
CID 10318880
2-(4-nitrophenyl)heptanoic acid
CID 18177956
ethyl (2R)-2-(4-aminophenyl)hexanoate
CID 124565457
ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-nitrophenyl)butanoate
CID 118347926
tetraethyl 2-(4-nitrophenyl)propane-1,1,3,3-tetracarboxylate
CID 16744629
ethyl 2-fluoro-2-(4-nitrophenyl)acetate
CID 132529905
ethyl (2S,3R)-2,3-dihydroxy-3-(4-nitrophenyl)propanoate
CID 11149499
diethyl 2-[4-(4-nitrophenyl)phenyl]propanedioate
CID 59464037
2-[(3R)-4-ethoxy-3-(4-nitrophenyl)-4-oxobutyl]benzenesulfonic acid
CID 141412342

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-nitrophenyl)hexanoate?
The IUPAC name of ethyl 2-(4-nitrophenyl)hexanoate (CID 67154048) is ethyl 2-(4-nitrophenyl)hexanoate.
What is the SMILES notation for ethyl 2-(4-nitrophenyl)hexanoate?
The canonical SMILES for ethyl 2-(4-nitrophenyl)hexanoate is CCCCC(C(=O)OCC)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 2-(4-nitrophenyl)hexanoate?
The InChIKey is KZHQCOYZQCOWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-3-5-6-13(14(16)19-4-2)11-7-9-12(10-8-11)15(17)18/h7-10,13H,3-6H2,1-2H3.
What are the key properties of ethyl 2-(4-nitrophenyl)hexanoate?
ethyl 2-(4-nitrophenyl)hexanoate has a molecular weight of 265.31 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-nitrophenyl)hexanoate is sourced from PubChem (CID 67154048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).