ethyl 2-[[4-(2-methoxyethoxy)phenyl]diazenyl]-2-methyl-3-oxobutanoate

C16H22N2O5 — CID 88734328

IUPACethyl 2-[[4-(2-methoxyethoxy)phenyl]diazenyl]-2-methyl-3-oxobutanoate
SMILESCCOC(=O)C(C)(/N=N/c1ccc(OCCOC)cc1)C(C)=O
InChIInChI=1S/C16H22N2O5/c1-5-22-15(20)16(3,12(2)19)18-17-13-6-8-14(9-7-13)23-11-10-21-4/h6-9H,5,10-11H2,1-4H3/b18-17+
InChIKeyOXYXBYYOTPWKHI-ISLYRVAYSA-N
MW322.36 g/mol
LogP2.71
Rot. Bonds9

About ethyl 2-[[4-(2-methoxyethoxy)phenyl]diazenyl]-2-methyl-3-oxobutanoate

ethyl 2-[[4-(2-methoxyethoxy)phenyl]diazenyl]-2-methyl-3-oxobutanoate (PubChem CID 88734328) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is ethyl 2-[[4-(2-methoxyethoxy)phenyl]diazenyl]-2-methyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-[[4-(2-methoxyethoxy)phenyl]diazenyl]-2-methyl-3-oxobutanoate
PubChem CID88734328
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Nameethyl 2-[[4-(2-methoxyethoxy)phenyl]diazenyl]-2-methyl-3-oxobutanoate
SMILESCCOC(=O)C(C)(/N=N/c1ccc(OCCOC)cc1)C(C)=O
InChIInChI=1S/C16H22N2O5/c1-5-22-15(20)16(3,12(2)19)18-17-13-6-8-14(9-7-13)23-11-10-21-4/h6-9H,5,10-11H2,1-4H3/b18-17+
InChIKeyOXYXBYYOTPWKHI-ISLYRVAYSA-N
XLogP2.71
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 2-[(4-methoxyphenyl)diazenyl]-2-methyl-3-oxobutanoate
CID 44720662
ethyl 2-[[4-(1,2-dihydroxyethoxy)phenyl]diazenyl]-2-methyl-3-oxobutanoate
CID 88737203
ethyl (Z)-2-[[4-[3-[4-[[(Z)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]phenoxy]propoxy]phenyl]diazenyl]-3-hydroxybut-2-enoate
CID 135424015
ethyl 2-[(4-ethoxyphenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135459171
8-[4-[[4-[[4-[bis(2-methoxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]phenoxy]octyl propanoate
CID 166512691
2-[4-(2-methoxyethoxy)phenyl]propan-2-amine
CID 95440689
N-ethyl-4-(2-methoxyethoxy)benzamide
CID 15943034
2-hydroxy-1-[4-(2-methoxyethoxy)phenyl]-2-methylpropan-1-one
CID 20659085
6-[4-[(4-ethoxyphenyl)diazenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 101054704
2-[N-ethyl-4-[[4-(2-methoxyethoxy)phenyl]diazenyl]anilino]ethanol
CID 21022593
ethyl 2-amino-2-methyl-5-(4-propylphenoxy)pentanoate
CID 62549258
4-[[4-(2-methoxyethoxy)phenyl]diazenyl]-3-methyl-2H-1,2-oxazol-5-one
CID 170913537

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(2-methoxyethoxy)phenyl]diazenyl]-2-methyl-3-oxobutanoate?
The IUPAC name of ethyl 2-[[4-(2-methoxyethoxy)phenyl]diazenyl]-2-methyl-3-oxobutanoate (CID 88734328) is ethyl 2-[[4-(2-methoxyethoxy)phenyl]diazenyl]-2-methyl-3-oxobutanoate.
What is the SMILES notation for ethyl 2-[[4-(2-methoxyethoxy)phenyl]diazenyl]-2-methyl-3-oxobutanoate?
The canonical SMILES for ethyl 2-[[4-(2-methoxyethoxy)phenyl]diazenyl]-2-methyl-3-oxobutanoate is CCOC(=O)C(C)(/N=N/c1ccc(OCCOC)cc1)C(C)=O.
What is the InChIKey of ethyl 2-[[4-(2-methoxyethoxy)phenyl]diazenyl]-2-methyl-3-oxobutanoate?
The InChIKey is OXYXBYYOTPWKHI-ISLYRVAYSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-5-22-15(20)16(3,12(2)19)18-17-13-6-8-14(9-7-13)23-11-10-21-4/h6-9H,5,10-11H2,1-4H3/b18-17+.
What are the key properties of ethyl 2-[[4-(2-methoxyethoxy)phenyl]diazenyl]-2-methyl-3-oxobutanoate?
ethyl 2-[[4-(2-methoxyethoxy)phenyl]diazenyl]-2-methyl-3-oxobutanoate has a molecular weight of 322.36 g/mol, XLogP of 2.71, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(2-methoxyethoxy)phenyl]diazenyl]-2-methyl-3-oxobutanoate is sourced from PubChem (CID 88734328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).