diethyl 4-phenylpyrylium-2,6-dicarboxylate perchlorate

C17H17ClO9 — CID 44887846

IUPACdiethyl 4-phenylpyrylium-2,6-dicarboxylate perchlorate
SMILESCCOC(=O)c1cc(-c2ccccc2)cc(C(=O)OCC)[o+]1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C17H17O5.ClHO4/c1-3-20-16(18)14-10-13(12-8-6-5-7-9-12)11-15(22-14)17(19)21-4-2;2-1(3,4)5/h5-11H,3-4H2,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyXZAPJYCEEKHEEF-UHFFFAOYSA-M
MW400.77 g/mol
LogP-1.17
Rot. Bonds5

About diethyl 4-phenylpyrylium-2,6-dicarboxylate perchlorate

diethyl 4-phenylpyrylium-2,6-dicarboxylate perchlorate (PubChem CID 44887846) has the molecular formula C17H17ClO9 and a molecular weight of 400.77 g/mol. Its IUPAC name is diethyl 4-phenylpyrylium-2,6-dicarboxylate perchlorate.

Molecular Properties

Compound Namediethyl 4-phenylpyrylium-2,6-dicarboxylate perchlorate
PubChem CID44887846
Molecular FormulaC17H17ClO9
Molecular Weight400.77 g/mol
Exact Mass400.06
IUPAC Namediethyl 4-phenylpyrylium-2,6-dicarboxylate perchlorate
SMILESCCOC(=O)c1cc(-c2ccccc2)cc(C(=O)OCC)[o+]1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C17H17O5.ClHO4/c1-3-20-16(18)14-10-13(12-8-6-5-7-9-12)11-15(22-14)17(19)21-4-2;2-1(3,4)5/h5-11H,3-4H2,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyXZAPJYCEEKHEEF-UHFFFAOYSA-M
XLogP-1.17
TPSA156.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.77
LogP ≤ 5-1.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

ethyl 4,6-diphenylpyrylium-2-carboxylate;trifluoromethanesulfonate
CID 2737177
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
ethyl 4-azulen-2-ylbenzoate
CID 122206706
bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl benzoate
CID 67172925
ethyl 2-methyl-6-phenylbenzoate
CID 86249615
methyl 4,6-diphenylpyrylium-2-carboxylate
CID 3838669
ethyl 3-(hydroxymethyl)-4-phenylbenzoate
CID 175285758
ethyl 2-hydroxy-4-phenylnaphthalene-1-carboxylate
CID 13200815
ethyl 2-(2,4-dichlorophenyl)-5-phenyl-4-propanoylbenzoate
CID 142540959
ethyl 6-chloro-4-phenylquinoline-2-carboxylate
CID 53355070
ethyl 4-nitro-2,5-diphenylbenzoate
CID 164670587
ethyl 2-aminoazulene-1-carboxylate
CID 11458568

Frequently Asked Questions

What is the IUPAC name of diethyl 4-phenylpyrylium-2,6-dicarboxylate perchlorate?
The IUPAC name of diethyl 4-phenylpyrylium-2,6-dicarboxylate perchlorate (CID 44887846) is diethyl 4-phenylpyrylium-2,6-dicarboxylate perchlorate.
What is the SMILES notation for diethyl 4-phenylpyrylium-2,6-dicarboxylate perchlorate?
The canonical SMILES for diethyl 4-phenylpyrylium-2,6-dicarboxylate perchlorate is CCOC(=O)c1cc(-c2ccccc2)cc(C(=O)OCC)[o+]1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of diethyl 4-phenylpyrylium-2,6-dicarboxylate perchlorate?
The InChIKey is XZAPJYCEEKHEEF-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H17O5.ClHO4/c1-3-20-16(18)14-10-13(12-8-6-5-7-9-12)11-15(22-14)17(19)21-4-2;2-1(3,4)5/h5-11H,3-4H2,1-2H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of diethyl 4-phenylpyrylium-2,6-dicarboxylate perchlorate?
diethyl 4-phenylpyrylium-2,6-dicarboxylate perchlorate has a molecular weight of 400.77 g/mol, XLogP of -1.17, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-phenylpyrylium-2,6-dicarboxylate perchlorate is sourced from PubChem (CID 44887846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).