2-(1-phenacylquinolin-1-ium-2-yl)oxyacetic acid

C19H16NO4+ — CID 139741608

IUPAC2-(1-phenacylquinolin-1-ium-2-yl)oxyacetic acid
SMILESO=C(O)COc1ccc2ccccc2[n+]1CC(=O)c1ccccc1
InChIInChI=1S/C19H15NO4/c21-17(15-7-2-1-3-8-15)12-20-16-9-5-4-6-14(16)10-11-18(20)24-13-19(22)23/h1-11H,12-13H2/p+1
InChIKeyAAWDGCQYQLLDQB-UHFFFAOYSA-O
MW322.34 g/mol
LogP2.47
Rot. Bonds6

About 2-(1-phenacylquinolin-1-ium-2-yl)oxyacetic acid

2-(1-phenacylquinolin-1-ium-2-yl)oxyacetic acid (PubChem CID 139741608) has the molecular formula C19H16NO4+ and a molecular weight of 322.34 g/mol. Its IUPAC name is 2-(1-phenacylquinolin-1-ium-2-yl)oxyacetic acid.

Molecular Properties

Compound Name2-(1-phenacylquinolin-1-ium-2-yl)oxyacetic acid
PubChem CID139741608
Molecular FormulaC19H16NO4+
Molecular Weight322.34 g/mol
Exact Mass322.11
IUPAC Name2-(1-phenacylquinolin-1-ium-2-yl)oxyacetic acid
SMILESO=C(O)COc1ccc2ccccc2[n+]1CC(=O)c1ccccc1
InChIInChI=1S/C19H15NO4/c21-17(15-7-2-1-3-8-15)12-20-16-9-5-4-6-14(16)10-11-18(20)24-13-19(22)23/h1-11H,12-13H2/p+1
InChIKeyAAWDGCQYQLLDQB-UHFFFAOYSA-O
XLogP2.47
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-octoxyquinolin-1-ium-1-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139742034
fluoromethyl 1-phenacylquinolin-1-ium-2-carboxylate
CID 139741489
anthracen-9-yl 1-phenacylquinolin-1-ium-2-carboxylate
CID 139741440
2-(2-phenanthren-9-yloxyquinolin-1-ium-1-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139742402
1-phenyl-2-(2-tetracen-5-yloxyquinolin-1-ium-1-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139743060
2-(2-cyclopentyloxyquinolin-1-ium-1-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139741945
2-(2-cyclohexylquinolin-1-ium-1-yl)-1-phenylethanone
CID 139742180
2-(1-phenacylquinolin-1-ium-2-yl)acetic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139743059
chloromethyl 1-phenacylquinolin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139741418
2-(2-hydroxyquinolin-1-ium-1-yl)-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139741796
naphthalene;2-phenoxyacetic acid
CID 175275275
1-phenyl-2-[2-(2-sulfanylphenyl)quinolin-1-ium-1-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139742491

Frequently Asked Questions

What is the IUPAC name of 2-(1-phenacylquinolin-1-ium-2-yl)oxyacetic acid?
The IUPAC name of 2-(1-phenacylquinolin-1-ium-2-yl)oxyacetic acid (CID 139741608) is 2-(1-phenacylquinolin-1-ium-2-yl)oxyacetic acid.
What is the SMILES notation for 2-(1-phenacylquinolin-1-ium-2-yl)oxyacetic acid?
The canonical SMILES for 2-(1-phenacylquinolin-1-ium-2-yl)oxyacetic acid is O=C(O)COc1ccc2ccccc2[n+]1CC(=O)c1ccccc1.
What is the InChIKey of 2-(1-phenacylquinolin-1-ium-2-yl)oxyacetic acid?
The InChIKey is AAWDGCQYQLLDQB-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H15NO4/c21-17(15-7-2-1-3-8-15)12-20-16-9-5-4-6-14(16)10-11-18(20)24-13-19(22)23/h1-11H,12-13H2/p+1.
What are the key properties of 2-(1-phenacylquinolin-1-ium-2-yl)oxyacetic acid?
2-(1-phenacylquinolin-1-ium-2-yl)oxyacetic acid has a molecular weight of 322.34 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenacylquinolin-1-ium-2-yl)oxyacetic acid is sourced from PubChem (CID 139741608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).