ethyl 6-(1,3-benzodioxol-5-yl)-4-[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]-2-oxocyclohex-3-ene-1-carboxylate

C25H23N2O7+ — CID 11812585

IUPACethyl 6-(1,3-benzodioxol-5-yl)-4-[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(c2c(=O)o[nH][n+]2-c2ccc(C)cc2)CC1c1ccc2c(c1)OCO2
InChIInChI=1S/C25H22N2O7/c1-3-31-24(29)22-18(15-6-9-20-21(12-15)33-13-32-20)10-16(11-19(22)28)23-25(30)34-26-27(23)17-7-4-14(2)5-8-17/h4-9,11-12,18,22H,3,10,13H2,1-2H3/p+1
InChIKeyBLLHJRJTHMNBIS-UHFFFAOYSA-O
MW463.47 g/mol
LogP2.60
Rot. Bonds5

About ethyl 6-(1,3-benzodioxol-5-yl)-4-[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]-2-oxocyclohex-3-ene-1-carboxylate

ethyl 6-(1,3-benzodioxol-5-yl)-4-[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 11812585) has the molecular formula C25H23N2O7+ and a molecular weight of 463.47 g/mol. Its IUPAC name is ethyl 6-(1,3-benzodioxol-5-yl)-4-[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-(1,3-benzodioxol-5-yl)-4-[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID11812585
Molecular FormulaC25H23N2O7+
Molecular Weight463.47 g/mol
Exact Mass463.15
IUPAC Nameethyl 6-(1,3-benzodioxol-5-yl)-4-[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(c2c(=O)o[nH][n+]2-c2ccc(C)cc2)CC1c1ccc2c(c1)OCO2
InChIInChI=1S/C25H22N2O7/c1-3-31-24(29)22-18(15-6-9-20-21(12-15)33-13-32-20)10-16(11-19(22)28)23-25(30)34-26-27(23)17-7-4-14(2)5-8-17/h4-9,11-12,18,22H,3,10,13H2,1-2H3/p+1
InChIKeyBLLHJRJTHMNBIS-UHFFFAOYSA-O
XLogP2.60
TPSA111.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.47
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 6-(1,3-benzodioxol-5-yl)-4-[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]-2-oxocyclohex-3-ene-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (1R,6R)-6-(4-chlorophenyl)-4-(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 25362948
ethyl (1S,6S)-4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 7104570
ethyl 6-(1,3-benzodioxol-5-yl)-2-methyl-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-7-carboxylate
CID 134123121
ethyl (1S,6S)-6-[4-(dimethylamino)phenyl]-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 7086230
ethyl 6-(3-methylphenyl)-2-oxo-4-(4-phenylphenyl)cyclohex-3-ene-1-carboxylate
CID 11212031
ethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91414655
ethyl 4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate;propane
CID 142121307
4-(1,3-benzodioxol-5-yl)-1-(2-chlorobenzoyl)-6-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)-4,5-dihydroindazol-3-olate
CID 11006186
ethyl 4-(1,3-benzodioxol-5-yl)-6-[2-[benzyl(methyl)amino]-4-chloro-1,3-thiazol-5-yl]-2-oxocyclohex-3-ene-1-carboxylate
CID 155811140
ethyl 6-(4-ethylphenyl)-4-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate
CID 4610323
ethyl 6-(4-fluorophenyl)-2-oxo-4-thiophen-2-ylcyclohex-3-ene-1-carboxylate
CID 3153501
ethyl (2S,3S)-2-(1,3-benzodioxol-5-yl)-4-methylideneoxolane-3-carboxylate
CID 11460067

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(1,3-benzodioxol-5-yl)-4-[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 6-(1,3-benzodioxol-5-yl)-4-[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]-2-oxocyclohex-3-ene-1-carboxylate (CID 11812585) is ethyl 6-(1,3-benzodioxol-5-yl)-4-[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 6-(1,3-benzodioxol-5-yl)-4-[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 6-(1,3-benzodioxol-5-yl)-4-[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]-2-oxocyclohex-3-ene-1-carboxylate is CCOC(=O)C1C(=O)C=C(c2c(=O)o[nH][n+]2-c2ccc(C)cc2)CC1c1ccc2c(c1)OCO2.
What is the InChIKey of ethyl 6-(1,3-benzodioxol-5-yl)-4-[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is BLLHJRJTHMNBIS-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H22N2O7/c1-3-31-24(29)22-18(15-6-9-20-21(12-15)33-13-32-20)10-16(11-19(22)28)23-25(30)34-26-27(23)17-7-4-14(2)5-8-17/h4-9,11-12,18,22H,3,10,13H2,1-2H3/p+1.
What are the key properties of ethyl 6-(1,3-benzodioxol-5-yl)-4-[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]-2-oxocyclohex-3-ene-1-carboxylate?
ethyl 6-(1,3-benzodioxol-5-yl)-4-[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 463.47 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(1,3-benzodioxol-5-yl)-4-[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 11812585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).