ethyl 1-[1-oxo-1-(4-phenylphenyl)propan-2-yl]pyridin-1-ium-3-carboxylate bromide

C23H22BrNO3 — CID 2847117

IUPACethyl 1-[1-oxo-1-(4-phenylphenyl)propan-2-yl]pyridin-1-ium-3-carboxylate bromide
SMILESCCOC(=O)c1ccc[n+](C(C)C(=O)c2ccc(-c3ccccc3)cc2)c1.[Br-]
InChIInChI=1S/C23H22NO3.BrH/c1-3-27-23(26)21-10-7-15-24(16-21)17(2)22(25)20-13-11-19(12-14-20)18-8-5-4-6-9-18;/h4-17H,3H2,1-2H3;1H/q+1;/p-1
InChIKeyJTLXQXNJDOCEIM-UHFFFAOYSA-M
MW440.34 g/mol
LogP1.27
Rot. Bonds6

About ethyl 1-[1-oxo-1-(4-phenylphenyl)propan-2-yl]pyridin-1-ium-3-carboxylate bromide

ethyl 1-[1-oxo-1-(4-phenylphenyl)propan-2-yl]pyridin-1-ium-3-carboxylate bromide (PubChem CID 2847117) has the molecular formula C23H22BrNO3 and a molecular weight of 440.34 g/mol. Its IUPAC name is ethyl 1-[1-oxo-1-(4-phenylphenyl)propan-2-yl]pyridin-1-ium-3-carboxylate bromide.

Molecular Properties

Compound Nameethyl 1-[1-oxo-1-(4-phenylphenyl)propan-2-yl]pyridin-1-ium-3-carboxylate bromide
PubChem CID2847117
Molecular FormulaC23H22BrNO3
Molecular Weight440.34 g/mol
Exact Mass439.08
IUPAC Nameethyl 1-[1-oxo-1-(4-phenylphenyl)propan-2-yl]pyridin-1-ium-3-carboxylate bromide
SMILESCCOC(=O)c1ccc[n+](C(C)C(=O)c2ccc(-c3ccccc3)cc2)c1.[Br-]
InChIInChI=1S/C23H22NO3.BrH/c1-3-27-23(26)21-10-7-15-24(16-21)17(2)22(25)20-13-11-19(12-14-20)18-8-5-4-6-9-18;/h4-17H,3H2,1-2H3;1H/q+1;/p-1
InChIKeyJTLXQXNJDOCEIM-UHFFFAOYSA-M
XLogP1.27
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.34
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-oxo-1-(4-phenylphenyl)propan-2-yl]pyridin-1-ium-3-carboxylate bromide?
The IUPAC name of ethyl 1-[1-oxo-1-(4-phenylphenyl)propan-2-yl]pyridin-1-ium-3-carboxylate bromide (CID 2847117) is ethyl 1-[1-oxo-1-(4-phenylphenyl)propan-2-yl]pyridin-1-ium-3-carboxylate bromide.
What is the SMILES notation for ethyl 1-[1-oxo-1-(4-phenylphenyl)propan-2-yl]pyridin-1-ium-3-carboxylate bromide?
The canonical SMILES for ethyl 1-[1-oxo-1-(4-phenylphenyl)propan-2-yl]pyridin-1-ium-3-carboxylate bromide is CCOC(=O)c1ccc[n+](C(C)C(=O)c2ccc(-c3ccccc3)cc2)c1.[Br-].
What is the InChIKey of ethyl 1-[1-oxo-1-(4-phenylphenyl)propan-2-yl]pyridin-1-ium-3-carboxylate bromide?
The InChIKey is JTLXQXNJDOCEIM-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H22NO3.BrH/c1-3-27-23(26)21-10-7-15-24(16-21)17(2)22(25)20-13-11-19(12-14-20)18-8-5-4-6-9-18;/h4-17H,3H2,1-2H3;1H/q+1;/p-1.
What are the key properties of ethyl 1-[1-oxo-1-(4-phenylphenyl)propan-2-yl]pyridin-1-ium-3-carboxylate bromide?
ethyl 1-[1-oxo-1-(4-phenylphenyl)propan-2-yl]pyridin-1-ium-3-carboxylate bromide has a molecular weight of 440.34 g/mol, XLogP of 1.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-oxo-1-(4-phenylphenyl)propan-2-yl]pyridin-1-ium-3-carboxylate bromide is sourced from PubChem (CID 2847117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).