(2Z)-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-5-fluoro-3-methyl-1,3-benzoxazole

C21H20FN2O+ — CID 134118887

IUPAC(2Z)-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-5-fluoro-3-methyl-1,3-benzoxazole
SMILESCC[n+]1c(/C=C2\Oc3ccc(F)cc3N2C)ccc2cc(C)ccc21
InChIInChI=1S/C21H20FN2O/c1-4-24-17(8-6-15-11-14(2)5-9-18(15)24)13-21-23(3)19-12-16(22)7-10-20(19)25-21/h5-13H,4H2,1-3H3/q+1
InChIKeyXHHOYHJOARNTOF-UHFFFAOYSA-N
MW335.40 g/mol
LogP4.42
Rot. Bonds2

About (2Z)-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-5-fluoro-3-methyl-1,3-benzoxazole

(2Z)-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-5-fluoro-3-methyl-1,3-benzoxazole (PubChem CID 134118887) has the molecular formula C21H20FN2O+ and a molecular weight of 335.40 g/mol. Its IUPAC name is (2Z)-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-5-fluoro-3-methyl-1,3-benzoxazole.

Molecular Properties

Compound Name(2Z)-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-5-fluoro-3-methyl-1,3-benzoxazole
PubChem CID134118887
Molecular FormulaC21H20FN2O+
Molecular Weight335.40 g/mol
Exact Mass335.16
IUPAC Name(2Z)-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-5-fluoro-3-methyl-1,3-benzoxazole
SMILESCC[n+]1c(/C=C2\Oc3ccc(F)cc3N2C)ccc2cc(C)ccc21
InChIInChI=1S/C21H20FN2O/c1-4-24-17(8-6-15-11-14(2)5-9-18(15)24)13-21-23(3)19-12-16(22)7-10-20(19)25-21/h5-13H,4H2,1-3H3/q+1
InChIKeyXHHOYHJOARNTOF-UHFFFAOYSA-N
XLogP4.42
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2Z)-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-5-fluoro-3-methyl-1,3-benzoxazole with MolForge

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Launch Full Analysis

Related Compounds

1-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-6-methylquinoline iodide
CID 171149843
2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-1-methylthieno[3,2-e][1,3]benzothiazole
CID 3149295
(2E)-3-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzoselenazole iodide
CID 6441922
1-ethyl-6-methyl-2-[(1-methyl-4a,8a-dihydroquinolin-2-ylidene)methyl]quinolin-1-ium
CID 4069411
2-(5-fluoro-3-methyl-1,3-benzoxazol-2-ylidene)-1-naphthalen-2-ylethanone
CID 141149437
2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-3,5-dimethyl-1,3-benzoxazole
CID 72639550
1-ethyl-6-methyl-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]quinolin-1-ium
CID 3446881
2-[(2-chloro-1-methylpyridin-1-ium-4-yl)methylidene]-3,5-dimethyl-1,3-benzoxazole
CID 159081774
(2Z)-2-[(6-methoxy-1-methylquinolin-1-ium-2-yl)methylidene]-3-methyl-5-phenyl-1,3-benzoxazole
CID 71036058
3-[2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-7-methylquinolin-1-yl]propane-1-sulfonic acid
CID 3146441
2-[(2Z)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-6-methyl-1,3-benzothiazol-3-yl]ethanol iodide
CID 45488287
(2Z)-5-cyclohexyl-3-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole
CID 58601270

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-5-fluoro-3-methyl-1,3-benzoxazole?
The IUPAC name of (2Z)-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-5-fluoro-3-methyl-1,3-benzoxazole (CID 134118887) is (2Z)-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-5-fluoro-3-methyl-1,3-benzoxazole.
What is the SMILES notation for (2Z)-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-5-fluoro-3-methyl-1,3-benzoxazole?
The canonical SMILES for (2Z)-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-5-fluoro-3-methyl-1,3-benzoxazole is CC[n+]1c(/C=C2\Oc3ccc(F)cc3N2C)ccc2cc(C)ccc21.
What is the InChIKey of (2Z)-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-5-fluoro-3-methyl-1,3-benzoxazole?
The InChIKey is XHHOYHJOARNTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN2O/c1-4-24-17(8-6-15-11-14(2)5-9-18(15)24)13-21-23(3)19-12-16(22)7-10-20(19)25-21/h5-13H,4H2,1-3H3/q+1.
What are the key properties of (2Z)-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-5-fluoro-3-methyl-1,3-benzoxazole?
(2Z)-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-5-fluoro-3-methyl-1,3-benzoxazole has a molecular weight of 335.40 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-5-fluoro-3-methyl-1,3-benzoxazole is sourced from PubChem (CID 134118887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).