propyl 4-[(1-ethoxy-1,3-dioxobutan-2-yl)diazenyl]benzoate

C16H20N2O5 — CID 170922511

IUPACpropyl 4-[(1-ethoxy-1,3-dioxobutan-2-yl)diazenyl]benzoate
SMILESCCCOC(=O)c1ccc(/N=N/C(C(C)=O)C(=O)OCC)cc1
InChIInChI=1S/C16H20N2O5/c1-4-10-23-15(20)12-6-8-13(9-7-12)17-18-14(11(3)19)16(21)22-5-2/h6-9,14H,4-5,10H2,1-3H3/b18-17+
InChIKeyYIHYXKILPLQJPL-ISLYRVAYSA-N
MW320.35 g/mol
LogP2.86
Rot. Bonds8

About propyl 4-[(1-ethoxy-1,3-dioxobutan-2-yl)diazenyl]benzoate

propyl 4-[(1-ethoxy-1,3-dioxobutan-2-yl)diazenyl]benzoate (PubChem CID 170922511) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is propyl 4-[(1-ethoxy-1,3-dioxobutan-2-yl)diazenyl]benzoate.

Molecular Properties

Compound Namepropyl 4-[(1-ethoxy-1,3-dioxobutan-2-yl)diazenyl]benzoate
PubChem CID170922511
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Namepropyl 4-[(1-ethoxy-1,3-dioxobutan-2-yl)diazenyl]benzoate
SMILESCCCOC(=O)c1ccc(/N=N/C(C(C)=O)C(=O)OCC)cc1
InChIInChI=1S/C16H20N2O5/c1-4-10-23-15(20)12-6-8-13(9-7-12)17-18-14(11(3)19)16(21)22-5-2/h6-9,14H,4-5,10H2,1-3H3/b18-17+
InChIKeyYIHYXKILPLQJPL-ISLYRVAYSA-N
XLogP2.86
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-3-oxo-2-[(4-sulfamoylphenyl)diazenyl]butanoate
CID 98394400
methyl 4-[[1-(3-ethoxy-2-methyl-3-oxoprop-1-enoxy)-1,3-dioxobutan-2-yl]diazenyl]benzoate
CID 91488088
methyl (2S)-2-[(4-methylphenyl)diazenyl]-3-oxobutanoate
CID 98564761
ethyl 2-[(4-methylphenyl)diazenyl]-3-oxo-3-phenylpropanoate
CID 54357705
ethyl 2-[(3-methylsulfonylphenyl)diazenyl]-3-oxobutanoate
CID 87394285
4-O-(2-methoxyethyl) 1-O-propyl benzene-1,4-dicarboxylate
CID 91730612
propyl 4-hydroxybenzoate
CID 66683808
ethyl 4-[[1,2-diamino-2-(4-ethoxycarbonylphenyl)iminoethylidene]amino]benzoate
CID 6341789
bis(propyl 4-hydroxybenzoate);zinc
CID 131880799
4-[4-[(4-butoxyphenyl)diazenyl]benzoyl]oxybutyl 4-[(4-butoxyphenyl)diazenyl]benzoate
CID 102178848
ethyl 4-(1-thiophen-2-ylethyldiazenyl)benzoate
CID 90850809
ethane;propyl 4-propan-2-ylbenzoate
CID 164925093

Frequently Asked Questions

What is the IUPAC name of propyl 4-[(1-ethoxy-1,3-dioxobutan-2-yl)diazenyl]benzoate?
The IUPAC name of propyl 4-[(1-ethoxy-1,3-dioxobutan-2-yl)diazenyl]benzoate (CID 170922511) is propyl 4-[(1-ethoxy-1,3-dioxobutan-2-yl)diazenyl]benzoate.
What is the SMILES notation for propyl 4-[(1-ethoxy-1,3-dioxobutan-2-yl)diazenyl]benzoate?
The canonical SMILES for propyl 4-[(1-ethoxy-1,3-dioxobutan-2-yl)diazenyl]benzoate is CCCOC(=O)c1ccc(/N=N/C(C(C)=O)C(=O)OCC)cc1.
What is the InChIKey of propyl 4-[(1-ethoxy-1,3-dioxobutan-2-yl)diazenyl]benzoate?
The InChIKey is YIHYXKILPLQJPL-ISLYRVAYSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-4-10-23-15(20)12-6-8-13(9-7-12)17-18-14(11(3)19)16(21)22-5-2/h6-9,14H,4-5,10H2,1-3H3/b18-17+.
What are the key properties of propyl 4-[(1-ethoxy-1,3-dioxobutan-2-yl)diazenyl]benzoate?
propyl 4-[(1-ethoxy-1,3-dioxobutan-2-yl)diazenyl]benzoate has a molecular weight of 320.35 g/mol, XLogP of 2.86, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[(1-ethoxy-1,3-dioxobutan-2-yl)diazenyl]benzoate is sourced from PubChem (CID 170922511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).