diethyl 2-[[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylidene]propanedioate

C17H19N2O6+ — CID 177387475

IUPACdiethyl 2-[[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylidene]propanedioate
SMILESCCOC(=O)C(=Cc1c(=O)o[nH][n+]1-c1ccc(C)cc1)C(=O)OCC
InChIInChI=1S/C17H18N2O6/c1-4-23-15(20)13(16(21)24-5-2)10-14-17(22)25-18-19(14)12-8-6-11(3)7-9-12/h6-10H,4-5H2,1-3H3/p+1
InChIKeyIVUYDYYLRKRCTE-UHFFFAOYSA-O
MW347.35 g/mol
LogP1.06
Rot. Bonds6

About diethyl 2-[[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylidene]propanedioate

diethyl 2-[[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylidene]propanedioate (PubChem CID 177387475) has the molecular formula C17H19N2O6+ and a molecular weight of 347.35 g/mol. Its IUPAC name is diethyl 2-[[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylidene]propanedioate
PubChem CID177387475
Molecular FormulaC17H19N2O6+
Molecular Weight347.35 g/mol
Exact Mass347.12
IUPAC Namediethyl 2-[[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylidene]propanedioate
SMILESCCOC(=O)C(=Cc1c(=O)o[nH][n+]1-c1ccc(C)cc1)C(=O)OCC
InChIInChI=1S/C17H18N2O6/c1-4-23-15(20)13(16(21)24-5-2)10-14-17(22)25-18-19(14)12-8-6-11(3)7-9-12/h6-10H,4-5H2,1-3H3/p+1
InChIKeyIVUYDYYLRKRCTE-UHFFFAOYSA-O
XLogP1.06
TPSA102.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylidene]pentane-2,4-dione
CID 177393927
(E)-2-cyano-3-[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]prop-2-enamide
CID 6312848
tert-butyl (E)-3-[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]prop-2-enoate
CID 177480926
4-(2-bromoacetyl)-3-(4-methylphenyl)-2H-oxadiazol-3-ium-5-one
CID 12656306
diethyl 2-[[4-(4-methylphenyl)phenyl]methylidene]propanedioate
CID 139668772
4-[(Z)-2-ethoxycarbonyl-3-oxobut-1-enyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate
CID 177464654
ethyl 4-(4-iodo-5-oxo-2H-oxadiazol-3-ium-3-yl)benzoate
CID 162406541
carbon dioxide;diethyl 2-[(4-methylphenyl)methylidene]propanedioate;ethyl butanoate;4-methylbenzaldehyde
CID 161060486
(Z)-2-ethoxycarbonyl-3-phenylprop-2-enoic acid
CID 643851
3-(4-methylphenyl)-4-[(morpholin-4-ylamino)methyl]-2H-oxadiazol-3-ium-5-one
CID 53274481
diethyl 2-(naphthalen-1-ylmethylidene)propanedioate;naphthalene-1-carbaldehyde
CID 161000803
ethyl (E)-2-(4-methylphenyl)but-2-enoate
CID 88506230

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylidene]propanedioate (CID 177387475) is diethyl 2-[[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylidene]propanedioate is CCOC(=O)C(=Cc1c(=O)o[nH][n+]1-c1ccc(C)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylidene]propanedioate?
The InChIKey is IVUYDYYLRKRCTE-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H18N2O6/c1-4-23-15(20)13(16(21)24-5-2)10-14-17(22)25-18-19(14)12-8-6-11(3)7-9-12/h6-10H,4-5H2,1-3H3/p+1.
What are the key properties of diethyl 2-[[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylidene]propanedioate?
diethyl 2-[[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylidene]propanedioate has a molecular weight of 347.35 g/mol, XLogP of 1.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylidene]propanedioate is sourced from PubChem (CID 177387475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).