methyl 4-[[1-(3-ethoxy-2-methyl-3-oxoprop-1-enoxy)-1,3-dioxobutan-2-yl]diazenyl]benzoate

C18H20N2O7 — CID 91488088

IUPACmethyl 4-[[1-(3-ethoxy-2-methyl-3-oxoprop-1-enoxy)-1,3-dioxobutan-2-yl]diazenyl]benzoate
SMILESCCOC(=O)C(C)=COC(=O)C(/N=N/c1ccc(C(=O)OC)cc1)C(C)=O
InChIInChI=1S/C18H20N2O7/c1-5-26-16(22)11(2)10-27-18(24)15(12(3)21)20-19-14-8-6-13(7-9-14)17(23)25-4/h6-10,15H,5H2,1-4H3/b11-10?,20-19+
InChIKeyAPEJPCHIEUTXPH-SOBSTXOFSA-N
MW376.37 g/mol
LogP2.52
Rot. Bonds8

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

methyl 4-[[1-(3-ethoxy-2-methyl-3-oxoprop-1-enoxy)-1,3-dioxobutan-2-yl]diazenyl]benzoate (PubChem CID 91488088) has the molecular formula C18H20N2O7 and a molecular weight of 376.37 g/mol. Its IUPAC name is methyl 4-[[1-(3-ethoxy-2-methyl-3-oxoprop-1-enoxy)-1,3-dioxobutan-2-yl]diazenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-(3-ethoxy-2-methyl-3-oxoprop-1-enoxy)-1,3-dioxobutan-2-yl]diazenyl]benzoate
PubChem CID91488088
Molecular FormulaC18H20N2O7
Molecular Weight376.37 g/mol
Exact Mass376.13
IUPAC Namemethyl 4-[[1-(3-ethoxy-2-methyl-3-oxoprop-1-enoxy)-1,3-dioxobutan-2-yl]diazenyl]benzoate
SMILESCCOC(=O)C(C)=COC(=O)C(/N=N/c1ccc(C(=O)OC)cc1)C(C)=O
InChIInChI=1S/C18H20N2O7/c1-5-26-16(22)11(2)10-27-18(24)15(12(3)21)20-19-14-8-6-13(7-9-14)17(23)25-4/h6-10,15H,5H2,1-4H3/b11-10?,20-19+
InChIKeyAPEJPCHIEUTXPH-SOBSTXOFSA-N
XLogP2.52
TPSA120.69 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze methyl 4-[[1-(3-ethoxy-2-methyl-3-oxoprop-1-enoxy)-1,3-dioxobutan-2-yl]diazenyl]benzoate with MolForge

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Related Compounds

propyl 4-[(1-ethoxy-1,3-dioxobutan-2-yl)diazenyl]benzoate
CID 170922511
methyl (2S)-2-[(4-methylphenyl)diazenyl]-3-oxobutanoate
CID 98564761
ethyl (2R)-3-oxo-2-[(4-sulfamoylphenyl)diazenyl]butanoate
CID 98394400
methyl 4-[1-(ethoxycarbonylamino)propan-2-yl]benzoate
CID 71252299
methyl 4-[(2-ethoxy-2-oxoacetyl)amino]benzoate
CID 2880570
methyl 4-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]diazenyl]benzoate
CID 134310378
ethyl 4-[(4-formamidophenyl)diazenyl]benzoate
CID 577472
bis(3-ethoxy-2-methyl-3-oxoprop-1-enyl) (Z)-but-2-enedioate
CID 174579403
ethyl 4-[[1,2-diamino-2-(4-ethoxycarbonylphenyl)iminoethylidene]amino]benzoate
CID 6341789
ethyl 4-(1-thiophen-2-ylethyldiazenyl)benzoate
CID 90850809
[4-[(4-methoxycarbonylphenyl)diazenyl]phenyl]methylazanium chloride
CID 86695989
ethyl 2-[(4-methylphenyl)diazenyl]-3-oxo-3-phenylpropanoate
CID 54357705

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(3-ethoxy-2-methyl-3-oxoprop-1-enoxy)-1,3-dioxobutan-2-yl]diazenyl]benzoate?
The IUPAC name of methyl 4-[[1-(3-ethoxy-2-methyl-3-oxoprop-1-enoxy)-1,3-dioxobutan-2-yl]diazenyl]benzoate (CID 91488088) is methyl 4-[[1-(3-ethoxy-2-methyl-3-oxoprop-1-enoxy)-1,3-dioxobutan-2-yl]diazenyl]benzoate.
What is the SMILES notation for methyl 4-[[1-(3-ethoxy-2-methyl-3-oxoprop-1-enoxy)-1,3-dioxobutan-2-yl]diazenyl]benzoate?
The canonical SMILES for methyl 4-[[1-(3-ethoxy-2-methyl-3-oxoprop-1-enoxy)-1,3-dioxobutan-2-yl]diazenyl]benzoate is CCOC(=O)C(C)=COC(=O)C(/N=N/c1ccc(C(=O)OC)cc1)C(C)=O.
What is the InChIKey of methyl 4-[[1-(3-ethoxy-2-methyl-3-oxoprop-1-enoxy)-1,3-dioxobutan-2-yl]diazenyl]benzoate?
The InChIKey is APEJPCHIEUTXPH-SOBSTXOFSA-N. The full InChI is InChI=1S/C18H20N2O7/c1-5-26-16(22)11(2)10-27-18(24)15(12(3)21)20-19-14-8-6-13(7-9-14)17(23)25-4/h6-10,15H,5H2,1-4H3/b11-10?,20-19+.
What are the key properties of methyl 4-[[1-(3-ethoxy-2-methyl-3-oxoprop-1-enoxy)-1,3-dioxobutan-2-yl]diazenyl]benzoate?
methyl 4-[[1-(3-ethoxy-2-methyl-3-oxoprop-1-enoxy)-1,3-dioxobutan-2-yl]diazenyl]benzoate has a molecular weight of 376.37 g/mol, XLogP of 2.52, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(3-ethoxy-2-methyl-3-oxoprop-1-enoxy)-1,3-dioxobutan-2-yl]diazenyl]benzoate is sourced from PubChem (CID 91488088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).