2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium

C23H17FNO+ — CID 147226633

IUPAC2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium
SMILESCc1ccc2c(oc3cc(F)ccc32)c1-c1ccc2ccccc2[n+]1C
InChIInChI=1S/C23H17FNO/c1-14-7-10-18-17-11-9-16(24)13-21(17)26-23(18)22(14)20-12-8-15-5-3-4-6-19(15)25(20)2/h3-13H,1-2H3/q+1
InChIKeyKLMUJGPQERHVDY-UHFFFAOYSA-N
MW342.39 g/mol
LogP5.68
Rot. Bonds1

About 2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium

2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium (PubChem CID 147226633) has the molecular formula C23H17FNO+ and a molecular weight of 342.39 g/mol. Its IUPAC name is 2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium.

Molecular Properties

Compound Name2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium
PubChem CID147226633
Molecular FormulaC23H17FNO+
Molecular Weight342.39 g/mol
Exact Mass342.13
IUPAC Name2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium
SMILESCc1ccc2c(oc3cc(F)ccc32)c1-c1ccc2ccccc2[n+]1C
InChIInChI=1S/C23H17FNO/c1-14-7-10-18-17-11-9-16(24)13-21(17)26-23(18)22(14)20-12-8-15-5-3-4-6-19(15)25(20)2/h3-13H,1-2H3/q+1
InChIKeyKLMUJGPQERHVDY-UHFFFAOYSA-N
XLogP5.68
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.39
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-Methyl-1-pentyl-3-(4-methoxynaphthoyl)indole
CID 45272116
6-Fluoro-2-[2-Methyl-4-Phenoxy-5-(Propan-2-Yl)phenyl]quinoline-4-Carboxylic Acid
CID 71816353
(6-methoxynaphthalen-1-yl)(2-methyl-1-propyl-1H-indol-3-yl)methanone
CID 11233636
(6-Methoxynaphthalen-1-yl)-(2-methyl-1-pentylindol-3-yl)methanone
CID 11176619
(4-ethoxynaphthalen-1-yl)(2-methyl-1-pentyl-1H-indol-3-yl)methanone
CID 45268712
(4-ethoxynaphthalen-1-yl)(2-methyl-1-propyl-1H-indol-3-yl)methanone
CID 45270409
(4-Methoxynaphthalen-1-yl)-(2-methyl-1-propylindol-3-yl)methanone
CID 45272115
Sodium 9-fluoro-4-phenoxy-5,6-dihydrobenzo[c]acridine-7-carboxylate
CID 44336305
6-Ethyl-7-[(6-ethylfuro[3,2-f]quinolin-6-ium-7-yl)methylidene]furo[3,2-f]quinoline
CID 54585821
N-dibenzofuran-2-yl-N,2-dimethylquinolin-4-amine
CID 155548979
5,11-Dimethyl[1]benzofuro[3,2-g]isoquinoline
CID 272112
2-(6-Methoxy-2-methylquinolin-4-yl)oxy-1-naphthalen-2-ylethanone
CID 137635806

Frequently Asked Questions

What is the IUPAC name of 2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium?
The IUPAC name of 2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium (CID 147226633) is 2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium.
What is the SMILES notation for 2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium?
The canonical SMILES for 2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium is Cc1ccc2c(oc3cc(F)ccc32)c1-c1ccc2ccccc2[n+]1C.
What is the InChIKey of 2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium?
The InChIKey is KLMUJGPQERHVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FNO/c1-14-7-10-18-17-11-9-16(24)13-21(17)26-23(18)22(14)20-12-8-15-5-3-4-6-19(15)25(20)2/h3-13H,1-2H3/q+1.
What are the key properties of 2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium?
2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium has a molecular weight of 342.39 g/mol, XLogP of 5.68, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium is sourced from PubChem (CID 147226633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).