ethyl 5-(4-ethylphenyl)-1-oxido-6-phenylpyridin-1-ium-2-carboxylate;ethyl 5-(4-ethylphenyl)-6-phenylpyridine-2-carboxylate;methyl 5-(4-ethylphenyl)-1-oxido-6-phenylpyridin-1-ium-2-carboxylate

C65H61N3O8 — CID 158255538

IUPACethyl 5-(4-ethylphenyl)-1-oxido-6-phenylpyridin-1-ium-2-carboxylate;ethyl 5-(4-ethylphenyl)-6-phenylpyridine-2-carboxylate;methyl 5-(4-ethylphenyl)-1-oxido-6-phenylpyridin-1-ium-2-carboxylate
SMILESCCOC(=O)c1ccc(-c2ccc(CC)cc2)c(-c2ccccc2)[n+]1[O-].CCOC(=O)c1ccc(-c2ccc(CC)cc2)c(-c2ccccc2)n1.CCc1ccc(-c2ccc(C(=O)OC)[n+]([O-])c2-c2ccccc2)cc1
InChIInChI=1S/C22H21NO3.C22H21NO2.C21H19NO3/c1-3-16-10-12-17(13-11-16)19-14-15-20(22(24)26-4-2)23(25)21(19)18-8-6-5-7-9-18;1-3-16-10-12-17(13-11-16)19-14-15-20(22(24)25-4-2)23-21(19)18-8-6-5-7-9-18;1-3-15-9-11-16(12-10-15)18-13-14-19(21(23)25-2)22(24)20(18)17-7-5-4-6-8-17/h5-15H,3-4H2,1-2H3;5-15H,3-4H2,1-2H3;4-14H,3H2,1-2H3
InChIKeyMQXDDXQFRXMGRQ-UHFFFAOYSA-N
MW1012.22 g/mol
LogP13.55
Rot. Bonds14

About ethyl 5-(4-ethylphenyl)-1-oxido-6-phenylpyridin-1-ium-2-carboxylate;ethyl 5-(4-ethylphenyl)-6-phenylpyridine-2-carboxylate;methyl 5-(4-ethylphenyl)-1-oxido-6-phenylpyridin-1-ium-2-carboxylate

ethyl 5-(4-ethylphenyl)-1-oxido-6-phenylpyridin-1-ium-2-carboxylate;ethyl 5-(4-ethylphenyl)-6-phenylpyridine-2-carboxylate;methyl 5-(4-ethylphenyl)-1-oxido-6-phenylpyridin-1-ium-2-carboxylate (PubChem CID 158255538) has the molecular formula C65H61N3O8 and a molecular weight of 1012.22 g/mol. Its IUPAC name is ethyl 5-(4-ethylphenyl)-1-oxido-6-phenylpyridin-1-ium-2-carboxylate;ethyl 5-(4-ethylphenyl)-6-phenylpyridine-2-carboxylate;methyl 5-(4-ethylphenyl)-1-oxido-6-phenylpyridin-1-ium-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-ethylphenyl)-1-oxido-6-phenylpyridin-1-ium-2-carboxylate;ethyl 5-(4-ethylphenyl)-6-phenylpyridine-2-carboxylate;methyl 5-(4-ethylphenyl)-1-oxido-6-phenylpyridin-1-ium-2-carboxylate
PubChem CID158255538
Molecular FormulaC65H61N3O8
Molecular Weight1012.22 g/mol
Exact Mass1011.45
IUPAC Nameethyl 5-(4-ethylphenyl)-1-oxido-6-phenylpyridin-1-ium-2-carboxylate;ethyl 5-(4-ethylphenyl)-6-phenylpyridine-2-carboxylate;methyl 5-(4-ethylphenyl)-1-oxido-6-phenylpyridin-1-ium-2-carboxylate
SMILESCCOC(=O)c1ccc(-c2ccc(CC)cc2)c(-c2ccccc2)[n+]1[O-].CCOC(=O)c1ccc(-c2ccc(CC)cc2)c(-c2ccccc2)n1.CCc1ccc(-c2ccc(C(=O)OC)[n+]([O-])c2-c2ccccc2)cc1
InChIInChI=1S/C22H21NO3.C22H21NO2.C21H19NO3/c1-3-16-10-12-17(13-11-16)19-14-15-20(22(24)26-4-2)23(25)21(19)18-8-6-5-7-9-18;1-3-16-10-12-17(13-11-16)19-14-15-20(22(24)25-4-2)23-21(19)18-8-6-5-7-9-18;1-3-15-9-11-16(12-10-15)18-13-14-19(21(23)25-2)22(24)20(18)17-7-5-4-6-8-17/h5-15H,3-4H2,1-2H3;5-15H,3-4H2,1-2H3;4-14H,3H2,1-2H3
InChIKeyMQXDDXQFRXMGRQ-UHFFFAOYSA-N
XLogP13.55
TPSA145.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001012.22
LogP ≤ 513.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze ethyl 5-(4-ethylphenyl)-1-oxido-6-phenylpyridin-1-ium-2-carboxylate;ethyl 5-(4-ethylphenyl)-6-phenylpyridine-2-carboxylate;methyl 5-(4-ethylphenyl)-1-oxido-6-phenylpyridin-1-ium-2-carboxylate with MolForge

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Related Compounds

Ethyl 5,6-diphenylpyridine-2-carboxylate
CID 14789610
10,10'-Dimethyl-9,9'-biacridinium Bis(monomethyl Terephthalate)
CID 131697924
Ethyl 4,5-bis(4-phenylphenyl)-3,6-bis(trifluoromethyl)pyridine-2-carboxylate
CID 135029727
Diethyl 4-(4-tert-butylphenyl)pyridine-2,6-dicarboxylate
CID 118949076
Diethyl 4-anthracen-9-ylpyridine-2,6-dicarboxylate
CID 118949144
methyl 5-[(E)-2-[(4S,6S)-6-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]ethenyl]-6-(4-fluorophenyl)-4-propan-2-yl-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxylate
CID 58992976
Methyl 5-(4-Ethylphenyl)-6-(4-(trifluoromethyl)phenyl)pyridine-2-carboxylate
CID 59338835
Methyl 6-(4'-fluoro-[1,1'-biphenyl]-4-yl)-4-vinylpicolinate
CID 66799651
Ethyl 5-(4-ethylphenyl)-6-(4-(trifluoromethyl)phenyl)pyridine-2-carboxylate
CID 68407277
Ethyl 5-phenyl-6-(4-trifluoromethylphenyl)-pyridine-2-carboxylate
CID 68407826
Ethyl 6-Phenyl-5-(4-trifluoromethylphenyl)-pyridine-2-carboxylate
CID 68408073
Dioxido(4,4,4-triphenylbutoxy)borane;bis(trifluoromethyl 1-ethoxypyridin-1-ium-2-carboxylate)
CID 139777952

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-ethylphenyl)-1-oxido-6-phenylpyridin-1-ium-2-carboxylate;ethyl 5-(4-ethylphenyl)-6-phenylpyridine-2-carboxylate;methyl 5-(4-ethylphenyl)-1-oxido-6-phenylpyridin-1-ium-2-carboxylate?
The IUPAC name of ethyl 5-(4-ethylphenyl)-1-oxido-6-phenylpyridin-1-ium-2-carboxylate;ethyl 5-(4-ethylphenyl)-6-phenylpyridine-2-carboxylate;methyl 5-(4-ethylphenyl)-1-oxido-6-phenylpyridin-1-ium-2-carboxylate (CID 158255538) is ethyl 5-(4-ethylphenyl)-1-oxido-6-phenylpyridin-1-ium-2-carboxylate;ethyl 5-(4-ethylphenyl)-6-phenylpyridine-2-carboxylate;methyl 5-(4-ethylphenyl)-1-oxido-6-phenylpyridin-1-ium-2-carboxylate.
What is the SMILES notation for ethyl 5-(4-ethylphenyl)-1-oxido-6-phenylpyridin-1-ium-2-carboxylate;ethyl 5-(4-ethylphenyl)-6-phenylpyridine-2-carboxylate;methyl 5-(4-ethylphenyl)-1-oxido-6-phenylpyridin-1-ium-2-carboxylate?
The canonical SMILES for ethyl 5-(4-ethylphenyl)-1-oxido-6-phenylpyridin-1-ium-2-carboxylate;ethyl 5-(4-ethylphenyl)-6-phenylpyridine-2-carboxylate;methyl 5-(4-ethylphenyl)-1-oxido-6-phenylpyridin-1-ium-2-carboxylate is CCOC(=O)c1ccc(-c2ccc(CC)cc2)c(-c2ccccc2)[n+]1[O-].CCOC(=O)c1ccc(-c2ccc(CC)cc2)c(-c2ccccc2)n1.CCc1ccc(-c2ccc(C(=O)OC)[n+]([O-])c2-c2ccccc2)cc1.
What is the InChIKey of ethyl 5-(4-ethylphenyl)-1-oxido-6-phenylpyridin-1-ium-2-carboxylate;ethyl 5-(4-ethylphenyl)-6-phenylpyridine-2-carboxylate;methyl 5-(4-ethylphenyl)-1-oxido-6-phenylpyridin-1-ium-2-carboxylate?
The InChIKey is MQXDDXQFRXMGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3.C22H21NO2.C21H19NO3/c1-3-16-10-12-17(13-11-16)19-14-15-20(22(24)26-4-2)23(25)21(19)18-8-6-5-7-9-18;1-3-16-10-12-17(13-11-16)19-14-15-20(22(24)25-4-2)23-21(19)18-8-6-5-7-9-18;1-3-15-9-11-16(12-10-15)18-13-14-19(21(23)25-2)22(24)20(18)17-7-5-4-6-8-17/h5-15H,3-4H2,1-2H3;5-15H,3-4H2,1-2H3;4-14H,3H2,1-2H3.
What are the key properties of ethyl 5-(4-ethylphenyl)-1-oxido-6-phenylpyridin-1-ium-2-carboxylate;ethyl 5-(4-ethylphenyl)-6-phenylpyridine-2-carboxylate;methyl 5-(4-ethylphenyl)-1-oxido-6-phenylpyridin-1-ium-2-carboxylate?
ethyl 5-(4-ethylphenyl)-1-oxido-6-phenylpyridin-1-ium-2-carboxylate;ethyl 5-(4-ethylphenyl)-6-phenylpyridine-2-carboxylate;methyl 5-(4-ethylphenyl)-1-oxido-6-phenylpyridin-1-ium-2-carboxylate has a molecular weight of 1012.22 g/mol, XLogP of 13.55, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-ethylphenyl)-1-oxido-6-phenylpyridin-1-ium-2-carboxylate;ethyl 5-(4-ethylphenyl)-6-phenylpyridine-2-carboxylate;methyl 5-(4-ethylphenyl)-1-oxido-6-phenylpyridin-1-ium-2-carboxylate is sourced from PubChem (CID 158255538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).