ethyl 4,6-diphenyl-1-prop-2-enylpyridin-1-ium-2-carboxylate

C23H22NO2+ — CID 3801063

IUPACethyl 4,6-diphenyl-1-prop-2-enylpyridin-1-ium-2-carboxylate
SMILESC=CC[n+]1c(C(=O)OCC)cc(-c2ccccc2)cc1-c1ccccc1
InChIInChI=1S/C23H22NO2/c1-3-15-24-21(19-13-9-6-10-14-19)16-20(18-11-7-5-8-12-18)17-22(24)23(25)26-4-2/h3,5-14,16-17H,1,4,15H2,2H3/q+1
InChIKeyKKLQAXXSCDIXPT-UHFFFAOYSA-N
MW344.43 g/mol
LogP4.67
Rot. Bonds6

About ethyl 4,6-diphenyl-1-prop-2-enylpyridin-1-ium-2-carboxylate

ethyl 4,6-diphenyl-1-prop-2-enylpyridin-1-ium-2-carboxylate (PubChem CID 3801063) has the molecular formula C23H22NO2+ and a molecular weight of 344.43 g/mol. Its IUPAC name is ethyl 4,6-diphenyl-1-prop-2-enylpyridin-1-ium-2-carboxylate.

Molecular Properties

Compound Nameethyl 4,6-diphenyl-1-prop-2-enylpyridin-1-ium-2-carboxylate
PubChem CID3801063
Molecular FormulaC23H22NO2+
Molecular Weight344.43 g/mol
Exact Mass344.16
IUPAC Nameethyl 4,6-diphenyl-1-prop-2-enylpyridin-1-ium-2-carboxylate
SMILESC=CC[n+]1c(C(=O)OCC)cc(-c2ccccc2)cc1-c1ccccc1
InChIInChI=1S/C23H22NO2/c1-3-15-24-21(19-13-9-6-10-14-19)16-20(18-11-7-5-8-12-18)17-22(24)23(25)26-4-2/h3,5-14,16-17H,1,4,15H2,2H3/q+1
InChIKeyKKLQAXXSCDIXPT-UHFFFAOYSA-N
XLogP4.67
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4,6-diphenyl-1-propan-2-ylpyridin-1-ium-2-carboxylate tetrafluoroborate
CID 12864297
ethyl 4-(4-methylphenyl)-1-(6-methyl-2-pyridinyl)-6-phenylpyridin-1-ium-2-carboxylate
CID 3791993
ethyl 1-(1,3-benzothiazol-2-yl)-4,6-diphenylpyridin-1-ium-2-carboxylate tetrafluoroborate
CID 13114953
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
ethyl 4-azulen-2-ylbenzoate
CID 122206706
2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethyl acetate
CID 3657877
2,4-diphenyl-1-prop-2-enyl-6-pyridin-2-ylpyridin-1-ium
CID 3756688
bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl benzoate
CID 67172925
diethyl 4-phenylpyrylium-2,6-dicarboxylate perchlorate
CID 44887846
1,1'-biphenyl;(Z)-but-2-enedioic acid;ethyl carbamate;prop-2-enoic acid
CID 70478744
ethyl 6-phenyl-2H-pyrimidin-2-ide-4-carboxylate;yttrium
CID 134840915
ethyl 2-acetyl-3-methyl-5-phenylbenzoate
CID 122378323

Frequently Asked Questions

What is the IUPAC name of ethyl 4,6-diphenyl-1-prop-2-enylpyridin-1-ium-2-carboxylate?
The IUPAC name of ethyl 4,6-diphenyl-1-prop-2-enylpyridin-1-ium-2-carboxylate (CID 3801063) is ethyl 4,6-diphenyl-1-prop-2-enylpyridin-1-ium-2-carboxylate.
What is the SMILES notation for ethyl 4,6-diphenyl-1-prop-2-enylpyridin-1-ium-2-carboxylate?
The canonical SMILES for ethyl 4,6-diphenyl-1-prop-2-enylpyridin-1-ium-2-carboxylate is C=CC[n+]1c(C(=O)OCC)cc(-c2ccccc2)cc1-c1ccccc1.
What is the InChIKey of ethyl 4,6-diphenyl-1-prop-2-enylpyridin-1-ium-2-carboxylate?
The InChIKey is KKLQAXXSCDIXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22NO2/c1-3-15-24-21(19-13-9-6-10-14-19)16-20(18-11-7-5-8-12-18)17-22(24)23(25)26-4-2/h3,5-14,16-17H,1,4,15H2,2H3/q+1.
What are the key properties of ethyl 4,6-diphenyl-1-prop-2-enylpyridin-1-ium-2-carboxylate?
ethyl 4,6-diphenyl-1-prop-2-enylpyridin-1-ium-2-carboxylate has a molecular weight of 344.43 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,6-diphenyl-1-prop-2-enylpyridin-1-ium-2-carboxylate is sourced from PubChem (CID 3801063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).