methyl 4-[4-[(E)-N-[(E)-1-[3-(4-methoxycarbonylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]ethylideneamino]-C-methylcarbonimidoyl]-5-oxo-2H-oxadiazol-3-ium-3-yl]benzoate

C24H22N6O8+2 — CID 135468106

IUPACmethyl 4-[4-[(E)-N-[(E)-1-[3-(4-methoxycarbonylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]ethylideneamino]-C-methylcarbonimidoyl]-5-oxo-2H-oxadiazol-3-ium-3-yl]benzoate
SMILESCOC(=O)c1ccc(-[n+]2[nH]oc(=O)c2/C(C)=N/N=C(\C)c2c(=O)o[nH][n+]2-c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C24H21N6O8/c1-13(19-23(33)37-27-29(19)17-9-5-15(6-10-17)21(31)35-3)25-26-14(2)20-24(34)38-28-30(20)18-11-7-16(8-12-18)22(32)36-4/h5-12,27H,1-4H3/q+1/p+1
InChIKeyZPYFOVUETBFBDQ-UHFFFAOYSA-O
MW522.47 g/mol
LogP0.61
Rot. Bonds7

About methyl 4-[4-[(E)-N-[(E)-1-[3-(4-methoxycarbonylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]ethylideneamino]-C-methylcarbonimidoyl]-5-oxo-2H-oxadiazol-3-ium-3-yl]benzoate

methyl 4-[4-[(E)-N-[(E)-1-[3-(4-methoxycarbonylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]ethylideneamino]-C-methylcarbonimidoyl]-5-oxo-2H-oxadiazol-3-ium-3-yl]benzoate (PubChem CID 135468106) has the molecular formula C24H22N6O8+2 and a molecular weight of 522.47 g/mol. Its IUPAC name is methyl 4-[4-[(E)-N-[(E)-1-[3-(4-methoxycarbonylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]ethylideneamino]-C-methylcarbonimidoyl]-5-oxo-2H-oxadiazol-3-ium-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[(E)-N-[(E)-1-[3-(4-methoxycarbonylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]ethylideneamino]-C-methylcarbonimidoyl]-5-oxo-2H-oxadiazol-3-ium-3-yl]benzoate
PubChem CID135468106
Molecular FormulaC24H22N6O8+2
Molecular Weight522.47 g/mol
Exact Mass522.15
IUPAC Namemethyl 4-[4-[(E)-N-[(E)-1-[3-(4-methoxycarbonylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]ethylideneamino]-C-methylcarbonimidoyl]-5-oxo-2H-oxadiazol-3-ium-3-yl]benzoate
SMILESCOC(=O)c1ccc(-[n+]2[nH]oc(=O)c2/C(C)=N/N=C(\C)c2c(=O)o[nH][n+]2-c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C24H21N6O8/c1-13(19-23(33)37-27-29(19)17-9-5-15(6-10-17)21(31)35-3)25-26-14(2)20-24(34)38-28-30(20)18-11-7-16(8-12-18)22(32)36-4/h5-12,27H,1-4H3/q+1/p+1
InChIKeyZPYFOVUETBFBDQ-UHFFFAOYSA-O
XLogP0.61
TPSA177.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.47
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl 4-[4-[(E)-N-[(E)-1-[3-(4-methoxycarbonylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]ethylideneamino]-C-methylcarbonimidoyl]-5-oxo-2H-oxadiazol-3-ium-3-yl]benzoate with MolForge

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Related Compounds

methyl 4-[4-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]-5-oxo-2H-oxadiazol-3-ium-3-yl]benzoate
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CID 67391169
CID 67391169
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
sodium 4-methoxycarbonylbenzenethiolate
CID 102377874
CID 159177716
CID 159177716
CID 170307924
CID 170307924
methyl 4-methylbenzoate
CID 91113291
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 4-methylbenzoate
CID 7455
sodium;hydride;methyl 4-fluorobenzoate
CID 174143193
4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one
CID 11405907

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(E)-N-[(E)-1-[3-(4-methoxycarbonylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]ethylideneamino]-C-methylcarbonimidoyl]-5-oxo-2H-oxadiazol-3-ium-3-yl]benzoate?
The IUPAC name of methyl 4-[4-[(E)-N-[(E)-1-[3-(4-methoxycarbonylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]ethylideneamino]-C-methylcarbonimidoyl]-5-oxo-2H-oxadiazol-3-ium-3-yl]benzoate (CID 135468106) is methyl 4-[4-[(E)-N-[(E)-1-[3-(4-methoxycarbonylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]ethylideneamino]-C-methylcarbonimidoyl]-5-oxo-2H-oxadiazol-3-ium-3-yl]benzoate.
What is the SMILES notation for methyl 4-[4-[(E)-N-[(E)-1-[3-(4-methoxycarbonylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]ethylideneamino]-C-methylcarbonimidoyl]-5-oxo-2H-oxadiazol-3-ium-3-yl]benzoate?
The canonical SMILES for methyl 4-[4-[(E)-N-[(E)-1-[3-(4-methoxycarbonylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]ethylideneamino]-C-methylcarbonimidoyl]-5-oxo-2H-oxadiazol-3-ium-3-yl]benzoate is COC(=O)c1ccc(-[n+]2[nH]oc(=O)c2/C(C)=N/N=C(\C)c2c(=O)o[nH][n+]2-c2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-[4-[(E)-N-[(E)-1-[3-(4-methoxycarbonylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]ethylideneamino]-C-methylcarbonimidoyl]-5-oxo-2H-oxadiazol-3-ium-3-yl]benzoate?
The InChIKey is ZPYFOVUETBFBDQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H21N6O8/c1-13(19-23(33)37-27-29(19)17-9-5-15(6-10-17)21(31)35-3)25-26-14(2)20-24(34)38-28-30(20)18-11-7-16(8-12-18)22(32)36-4/h5-12,27H,1-4H3/q+1/p+1.
What are the key properties of methyl 4-[4-[(E)-N-[(E)-1-[3-(4-methoxycarbonylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]ethylideneamino]-C-methylcarbonimidoyl]-5-oxo-2H-oxadiazol-3-ium-3-yl]benzoate?
methyl 4-[4-[(E)-N-[(E)-1-[3-(4-methoxycarbonylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]ethylideneamino]-C-methylcarbonimidoyl]-5-oxo-2H-oxadiazol-3-ium-3-yl]benzoate has a molecular weight of 522.47 g/mol, XLogP of 0.61, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(E)-N-[(E)-1-[3-(4-methoxycarbonylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]ethylideneamino]-C-methylcarbonimidoyl]-5-oxo-2H-oxadiazol-3-ium-3-yl]benzoate is sourced from PubChem (CID 135468106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).