2-[(2-chloro-1-phenylquinolin-4-ylidene)methyl]-4-methyl-[1,3]oxazolo[4,5-b]pyridin-4-ium

C23H17ClN3O+ — CID 85050785

IUPAC2-[(2-chloro-1-phenylquinolin-4-ylidene)methyl]-4-methyl-[1,3]oxazolo[4,5-b]pyridin-4-ium
SMILESC[n+]1cccc2oc(C=C3C=C(Cl)N(c4ccccc4)c4ccccc43)nc21
InChIInChI=1S/C23H17ClN3O/c1-26-13-7-12-20-23(26)25-22(28-20)15-16-14-21(24)27(17-8-3-2-4-9-17)19-11-6-5-10-18(16)19/h2-15H,1H3/q+1
InChIKeyPSBVSUMZSHBOQB-UHFFFAOYSA-N
MW386.86 g/mol
LogP5.42
Rot. Bonds2

About 2-[(2-chloro-1-phenylquinolin-4-ylidene)methyl]-4-methyl-[1,3]oxazolo[4,5-b]pyridin-4-ium

2-[(2-chloro-1-phenylquinolin-4-ylidene)methyl]-4-methyl-[1,3]oxazolo[4,5-b]pyridin-4-ium (PubChem CID 85050785) has the molecular formula C23H17ClN3O+ and a molecular weight of 386.86 g/mol. Its IUPAC name is 2-[(2-chloro-1-phenylquinolin-4-ylidene)methyl]-4-methyl-[1,3]oxazolo[4,5-b]pyridin-4-ium.

Molecular Properties

Compound Name2-[(2-chloro-1-phenylquinolin-4-ylidene)methyl]-4-methyl-[1,3]oxazolo[4,5-b]pyridin-4-ium
PubChem CID85050785
Molecular FormulaC23H17ClN3O+
Molecular Weight386.86 g/mol
Exact Mass386.11
IUPAC Name2-[(2-chloro-1-phenylquinolin-4-ylidene)methyl]-4-methyl-[1,3]oxazolo[4,5-b]pyridin-4-ium
SMILESC[n+]1cccc2oc(C=C3C=C(Cl)N(c4ccccc4)c4ccccc43)nc21
InChIInChI=1S/C23H17ClN3O/c1-26-13-7-12-20-23(26)25-22(28-20)15-16-14-21(24)27(17-8-3-2-4-9-17)19-11-6-5-10-18(16)19/h2-15H,1H3/q+1
InChIKeyPSBVSUMZSHBOQB-UHFFFAOYSA-N
XLogP5.42
TPSA33.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.86
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(2-chloro-1-phenylquinolin-4-ylidene)methyl]-4-methyl-[1,3]oxazolo[4,5-b]pyridin-4-ium with MolForge

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Related Compounds

N-ethyl-N-[[4-[(4E)-1-methyl-4-[(4-methyl-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-2-yl]phenyl]methyl]ethanamine iodide
CID 158561279
4-[(4E)-4-[(E)-3-(4-methyl-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl)prop-2-enylidene]quinolin-1-yl]butane-1-sulfonic acid
CID 20608369
2-[(2-chloro-1-phenylquinolin-4-ylidene)methyl]-3-methyl-2H-1,3-benzothiazole;hydroiodide
CID 74409607
6-bromo-2-[(2-butyl-1-phenylquinolin-4-ylidene)methyl]-4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium
CID 85047497
4-methyl-2-[(E)-(6-methyl-2-methylsulfanyl-1-phenylpyrimidin-4-ylidene)methyl]-[1,3]oxazolo[5,4-b]pyridin-4-ium
CID 11566736
chloromethane;3-methyl-2-[(E)-[2-[[5-[(4E)-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenylquinolin-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenylquinolin-4-ylidene]methyl]-1,3-benzothiazol-3-ium
CID 142997785
14-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene
CID 59838794
4-methyl-2-[(Z,3E)-3-(1-methylquinolin-4-ylidene)-2-phenylprop-1-enyl]-[1,3]thiazolo[4,5-b]pyridin-4-ium
CID 20608348
6-(3,5-dichlorophenyl)-5-phenylbenzo[d][1,3]benzodiazepine
CID 177308196
(2E)-2-[(4-methoxyphenyl)methylidene]-1-phenylindol-3-one
CID 59748679
(3E)-3-[(5-methylfuran-2-yl)methylidene]-1-phenylindol-2-one
CID 964057
14-chloro-8-phenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene
CID 129092357

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-1-phenylquinolin-4-ylidene)methyl]-4-methyl-[1,3]oxazolo[4,5-b]pyridin-4-ium?
The IUPAC name of 2-[(2-chloro-1-phenylquinolin-4-ylidene)methyl]-4-methyl-[1,3]oxazolo[4,5-b]pyridin-4-ium (CID 85050785) is 2-[(2-chloro-1-phenylquinolin-4-ylidene)methyl]-4-methyl-[1,3]oxazolo[4,5-b]pyridin-4-ium.
What is the SMILES notation for 2-[(2-chloro-1-phenylquinolin-4-ylidene)methyl]-4-methyl-[1,3]oxazolo[4,5-b]pyridin-4-ium?
The canonical SMILES for 2-[(2-chloro-1-phenylquinolin-4-ylidene)methyl]-4-methyl-[1,3]oxazolo[4,5-b]pyridin-4-ium is C[n+]1cccc2oc(C=C3C=C(Cl)N(c4ccccc4)c4ccccc43)nc21.
What is the InChIKey of 2-[(2-chloro-1-phenylquinolin-4-ylidene)methyl]-4-methyl-[1,3]oxazolo[4,5-b]pyridin-4-ium?
The InChIKey is PSBVSUMZSHBOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN3O/c1-26-13-7-12-20-23(26)25-22(28-20)15-16-14-21(24)27(17-8-3-2-4-9-17)19-11-6-5-10-18(16)19/h2-15H,1H3/q+1.
What are the key properties of 2-[(2-chloro-1-phenylquinolin-4-ylidene)methyl]-4-methyl-[1,3]oxazolo[4,5-b]pyridin-4-ium?
2-[(2-chloro-1-phenylquinolin-4-ylidene)methyl]-4-methyl-[1,3]oxazolo[4,5-b]pyridin-4-ium has a molecular weight of 386.86 g/mol, XLogP of 5.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-1-phenylquinolin-4-ylidene)methyl]-4-methyl-[1,3]oxazolo[4,5-b]pyridin-4-ium is sourced from PubChem (CID 85050785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).