ethyl 4-(4-phenylpyridin-1-ium-1-yl)butanoate

C17H20NO2+ — CID 97301878

IUPACethyl 4-(4-phenylpyridin-1-ium-1-yl)butanoate
SMILESCCOC(=O)CCC[n+]1ccc(-c2ccccc2)cc1
InChIInChI=1S/C17H20NO2/c1-2-20-17(19)9-6-12-18-13-10-16(11-14-18)15-7-4-3-5-8-15/h3-5,7-8,10-11,13-14H,2,6,9,12H2,1H3/q+1
InChIKeyGLKCAQKNVAOSIZ-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.98
Rot. Bonds6

About ethyl 4-(4-phenylpyridin-1-ium-1-yl)butanoate

ethyl 4-(4-phenylpyridin-1-ium-1-yl)butanoate (PubChem CID 97301878) has the molecular formula C17H20NO2+ and a molecular weight of 270.35 g/mol. Its IUPAC name is ethyl 4-(4-phenylpyridin-1-ium-1-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-(4-phenylpyridin-1-ium-1-yl)butanoate
PubChem CID97301878
Molecular FormulaC17H20NO2+
Molecular Weight270.35 g/mol
Exact Mass270.15
IUPAC Nameethyl 4-(4-phenylpyridin-1-ium-1-yl)butanoate
SMILESCCOC(=O)CCC[n+]1ccc(-c2ccccc2)cc1
InChIInChI=1S/C17H20NO2/c1-2-20-17(19)9-6-12-18-13-10-16(11-14-18)15-7-4-3-5-8-15/h3-5,7-8,10-11,13-14H,2,6,9,12H2,1H3/q+1
InChIKeyGLKCAQKNVAOSIZ-UHFFFAOYSA-N
XLogP2.98
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-oxo-5-(4-phenylphenyl)pentanoate
CID 15728866
ethyl 4-(3-carbamoylpyridin-1-ium-1-yl)butanoate chloride
CID 15035112
1-butyl-4-phenylpyridin-1-ium
CID 14317875
ethyl 5-(3-phenylphenyl)pentanoate
CID 146915917
ethyl 4-(2-phenylphenyl)butanoate
CID 67832505
ethyl 4-[(4-phenylphenyl)carbamoylamino]butanoate
CID 3344423
10-O-(4-phenylphenyl) 1-O-propyl decanedioate
CID 91725705
ethyl 5-(2-fluoro-4-phenylphenyl)pentanoate
CID 160730558
ethyl 5-phenylhex-5-enoate
CID 146276439
ethyl 5-oxo-5-phenylsulfanylpentanoate
CID 15064894
[4-[4-(11-pyridin-1-ium-1-ylundecanoyloxy)phenyl]phenyl] 11-pyridin-1-ium-1-ylundecanoate
CID 101174756
ethyl 4-(6-amino-5-benzyl-3-phenylpyridazin-1-ium-1-yl)butanoate
CID 59867402

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-phenylpyridin-1-ium-1-yl)butanoate?
The IUPAC name of ethyl 4-(4-phenylpyridin-1-ium-1-yl)butanoate (CID 97301878) is ethyl 4-(4-phenylpyridin-1-ium-1-yl)butanoate.
What is the SMILES notation for ethyl 4-(4-phenylpyridin-1-ium-1-yl)butanoate?
The canonical SMILES for ethyl 4-(4-phenylpyridin-1-ium-1-yl)butanoate is CCOC(=O)CCC[n+]1ccc(-c2ccccc2)cc1.
What is the InChIKey of ethyl 4-(4-phenylpyridin-1-ium-1-yl)butanoate?
The InChIKey is GLKCAQKNVAOSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20NO2/c1-2-20-17(19)9-6-12-18-13-10-16(11-14-18)15-7-4-3-5-8-15/h3-5,7-8,10-11,13-14H,2,6,9,12H2,1H3/q+1.
What are the key properties of ethyl 4-(4-phenylpyridin-1-ium-1-yl)butanoate?
ethyl 4-(4-phenylpyridin-1-ium-1-yl)butanoate has a molecular weight of 270.35 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-phenylpyridin-1-ium-1-yl)butanoate is sourced from PubChem (CID 97301878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).