8-chloro-4,7-dimethoxyquinoline-2-carbonitrile;[2-(3-fluorophenyl)-7-methoxyquinolin-4-yl] hypofluorite

C28H20ClF2N3O4 — CID 143750373

IUPAC8-chloro-4,7-dimethoxyquinoline-2-carbonitrile;[2-(3-fluorophenyl)-7-methoxyquinolin-4-yl] hypofluorite
SMILESCOc1ccc2c(OC)cc(C#N)nc2c1Cl.COc1ccc2c(OF)cc(-c3cccc(F)c3)nc2c1
InChIInChI=1S/C16H11F2NO2.C12H9ClN2O2/c1-20-12-5-6-13-15(8-12)19-14(9-16(13)21-18)10-3-2-4-11(17)7-10;1-16-9-4-3-8-10(17-2)5-7(6-14)15-12(8)11(9)13/h2-9H,1H3;3-5H,1-2H3
InChIKeyAMMRATGGIGLLGL-UHFFFAOYSA-N
MW535.93 g/mol
LogP7.09
Rot. Bonds5

About 8-chloro-4,7-dimethoxyquinoline-2-carbonitrile;[2-(3-fluorophenyl)-7-methoxyquinolin-4-yl] hypofluorite

8-chloro-4,7-dimethoxyquinoline-2-carbonitrile;[2-(3-fluorophenyl)-7-methoxyquinolin-4-yl] hypofluorite (PubChem CID 143750373) has the molecular formula C28H20ClF2N3O4 and a molecular weight of 535.93 g/mol. Its IUPAC name is 8-chloro-4,7-dimethoxyquinoline-2-carbonitrile;[2-(3-fluorophenyl)-7-methoxyquinolin-4-yl] hypofluorite.

Molecular Properties

Compound Name8-chloro-4,7-dimethoxyquinoline-2-carbonitrile;[2-(3-fluorophenyl)-7-methoxyquinolin-4-yl] hypofluorite
PubChem CID143750373
Molecular FormulaC28H20ClF2N3O4
Molecular Weight535.93 g/mol
Exact Mass535.11
IUPAC Name8-chloro-4,7-dimethoxyquinoline-2-carbonitrile;[2-(3-fluorophenyl)-7-methoxyquinolin-4-yl] hypofluorite
SMILESCOc1ccc2c(OC)cc(C#N)nc2c1Cl.COc1ccc2c(OF)cc(-c3cccc(F)c3)nc2c1
InChIInChI=1S/C16H11F2NO2.C12H9ClN2O2/c1-20-12-5-6-13-15(8-12)19-14(9-16(13)21-18)10-3-2-4-11(17)7-10;1-16-9-4-3-8-10(17-2)5-7(6-14)15-12(8)11(9)13/h2-9H,1H3;3-5H,1-2H3
InChIKeyAMMRATGGIGLLGL-UHFFFAOYSA-N
XLogP7.09
TPSA86.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.93
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(7-methoxy-2-phenylquinolin-4-yl) hypofluorite
CID 143605848
2-(3-fluorophenyl)-4-methoxyquinoline-7-carbonyl chloride
CID 169130695
2,6-bis(3-fluorophenyl)-4-methoxypyridine
CID 46313611
2-amino-6-(2,5-dimethoxyphenyl)-4-(3-fluorophenyl)pyridine-3-carbonitrile
CID 3548331
2-chloro-6-(3,4-dimethoxyphenyl)pyrimidine-4-carbonitrile
CID 39374773
2-amino-6-(3-fluorophenyl)-4-(2,3,4-trimethoxyphenyl)pyridine-3-carbonitrile
CID 5118716
7-methoxy-4-methylquinoline-2-carbonitrile
CID 82573251
1-chloro-3-(3-fluoro-4-methoxyphenyl)-6-methoxyisoquinoline
CID 86683187
2-amino-4-(3-fluorophenyl)-6-(4-methoxyphenyl)pyridine-3-carbonitrile
CID 3369926
2-(dimethylamino)-6-(3-methoxyphenyl)pyrimidine-4-carbonitrile
CID 39356939
4-(4,7-dimethoxyquinolin-2-yl)-1,3-thiazole
CID 70319073
2-amino-6-(3-fluorophenyl)-4-(2-methoxyphenyl)pyridine-3-carbonitrile
CID 5118237

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4,7-dimethoxyquinoline-2-carbonitrile;[2-(3-fluorophenyl)-7-methoxyquinolin-4-yl] hypofluorite?
The IUPAC name of 8-chloro-4,7-dimethoxyquinoline-2-carbonitrile;[2-(3-fluorophenyl)-7-methoxyquinolin-4-yl] hypofluorite (CID 143750373) is 8-chloro-4,7-dimethoxyquinoline-2-carbonitrile;[2-(3-fluorophenyl)-7-methoxyquinolin-4-yl] hypofluorite.
What is the SMILES notation for 8-chloro-4,7-dimethoxyquinoline-2-carbonitrile;[2-(3-fluorophenyl)-7-methoxyquinolin-4-yl] hypofluorite?
The canonical SMILES for 8-chloro-4,7-dimethoxyquinoline-2-carbonitrile;[2-(3-fluorophenyl)-7-methoxyquinolin-4-yl] hypofluorite is COc1ccc2c(OC)cc(C#N)nc2c1Cl.COc1ccc2c(OF)cc(-c3cccc(F)c3)nc2c1.
What is the InChIKey of 8-chloro-4,7-dimethoxyquinoline-2-carbonitrile;[2-(3-fluorophenyl)-7-methoxyquinolin-4-yl] hypofluorite?
The InChIKey is AMMRATGGIGLLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2NO2.C12H9ClN2O2/c1-20-12-5-6-13-15(8-12)19-14(9-16(13)21-18)10-3-2-4-11(17)7-10;1-16-9-4-3-8-10(17-2)5-7(6-14)15-12(8)11(9)13/h2-9H,1H3;3-5H,1-2H3.
What are the key properties of 8-chloro-4,7-dimethoxyquinoline-2-carbonitrile;[2-(3-fluorophenyl)-7-methoxyquinolin-4-yl] hypofluorite?
8-chloro-4,7-dimethoxyquinoline-2-carbonitrile;[2-(3-fluorophenyl)-7-methoxyquinolin-4-yl] hypofluorite has a molecular weight of 535.93 g/mol, XLogP of 7.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4,7-dimethoxyquinoline-2-carbonitrile;[2-(3-fluorophenyl)-7-methoxyquinolin-4-yl] hypofluorite is sourced from PubChem (CID 143750373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).