4-chloro-5,7-difluoro-3-methyl-2-(5-methyl-2-methylsulfanylphenyl)quinoline;2,4-dichloro-5,7-difluoro-3-methylquinoline;(5-methyl-2-methylsulfanylphenyl)boronic acid

C36H30BCl3F4N2O2S2 — CID 158941427

IUPAC4-chloro-5,7-difluoro-3-methyl-2-(5-methyl-2-methylsulfanylphenyl)quinoline;2,4-dichloro-5,7-difluoro-3-methylquinoline;(5-methyl-2-methylsulfanylphenyl)boronic acid
SMILESCSc1ccc(C)cc1-c1nc2cc(F)cc(F)c2c(Cl)c1C.CSc1ccc(C)cc1B(O)O.Cc1c(Cl)nc2cc(F)cc(F)c2c1Cl
InChIInChI=1S/C18H14ClF2NS.C10H5Cl2F2N.C8H11BO2S/c1-9-4-5-15(23-3)12(6-9)18-10(2)17(19)16-13(21)7-11(20)8-14(16)22-18;1-4-9(11)8-6(14)2-5(13)3-7(8)15-10(4)12;1-6-3-4-8(12-2)7(5-6)9(10)11/h4-8H,1-3H3;2-3H,1H3;3-5,10-11H,1-2H3
InChIKeyJKHJUYDKKZXCSS-UHFFFAOYSA-N
MW779.94 g/mol
LogP10.70
Rot. Bonds4

About 4-chloro-5,7-difluoro-3-methyl-2-(5-methyl-2-methylsulfanylphenyl)quinoline;2,4-dichloro-5,7-difluoro-3-methylquinoline;(5-methyl-2-methylsulfanylphenyl)boronic acid

4-chloro-5,7-difluoro-3-methyl-2-(5-methyl-2-methylsulfanylphenyl)quinoline;2,4-dichloro-5,7-difluoro-3-methylquinoline;(5-methyl-2-methylsulfanylphenyl)boronic acid (PubChem CID 158941427) has the molecular formula C36H30BCl3F4N2O2S2 and a molecular weight of 779.94 g/mol. Its IUPAC name is 4-chloro-5,7-difluoro-3-methyl-2-(5-methyl-2-methylsulfanylphenyl)quinoline;2,4-dichloro-5,7-difluoro-3-methylquinoline;(5-methyl-2-methylsulfanylphenyl)boronic acid.

Molecular Properties

Compound Name4-chloro-5,7-difluoro-3-methyl-2-(5-methyl-2-methylsulfanylphenyl)quinoline;2,4-dichloro-5,7-difluoro-3-methylquinoline;(5-methyl-2-methylsulfanylphenyl)boronic acid
PubChem CID158941427
Molecular FormulaC36H30BCl3F4N2O2S2
Molecular Weight779.94 g/mol
Exact Mass778.08
IUPAC Name4-chloro-5,7-difluoro-3-methyl-2-(5-methyl-2-methylsulfanylphenyl)quinoline;2,4-dichloro-5,7-difluoro-3-methylquinoline;(5-methyl-2-methylsulfanylphenyl)boronic acid
SMILESCSc1ccc(C)cc1-c1nc2cc(F)cc(F)c2c(Cl)c1C.CSc1ccc(C)cc1B(O)O.Cc1c(Cl)nc2cc(F)cc(F)c2c1Cl
InChIInChI=1S/C18H14ClF2NS.C10H5Cl2F2N.C8H11BO2S/c1-9-4-5-15(23-3)12(6-9)18-10(2)17(19)16-13(21)7-11(20)8-14(16)22-18;1-4-9(11)8-6(14)2-5(13)3-7(8)15-10(4)12;1-6-3-4-8(12-2)7(5-6)9(10)11/h4-8H,1-3H3;2-3H,1H3;3-5,10-11H,1-2H3
InChIKeyJKHJUYDKKZXCSS-UHFFFAOYSA-N
XLogP10.70
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.94
LogP ≤ 510.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-chloro-5,7-difluoro-3-methyl-2-(5-methyl-2-methylsulfanylphenyl)quinoline;2,4-dichloro-5,7-difluoro-3-methylquinoline;(5-methyl-2-methylsulfanylphenyl)boronic acid with MolForge

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Related Compounds

4-chloro-5,7-difluoro-3-methyl-2-(5-methyl-2-methylsulfanylphenyl)quinoline;4-chloro-5,7-difluoro-3-methyl-2-(5-methyl-2-methylsulfonylphenyl)quinoline
CID 161493507
4-chloro-5,7-difluoro-2-(5-fluoro-2-methylsulfanylphenyl)-3-methylquinoline;4-chloro-5,7-difluoro-2-(5-fluoro-2-methylsulfonylphenyl)-3-methylquinoline
CID 159918638
4-chloro-5,7-difluoro-3-methyl-2-naphthalen-1-ylquinoline;2,4-dichloro-5,7-difluoro-3-methylquinoline
CID 157333127
4-chloro-5,7-difluoro-3-methyl-2-pyrazin-2-ylquinoline;2,4-dichloro-5,7-difluoro-3-methylquinoline
CID 158795035
4-chloro-5,7-difluoro-3-methyl-2-(1-methylindol-4-yl)quinoline;2,4-dichloro-5,7-difluoro-3-methylquinoline
CID 158252434
4-chloro-2-(4-ethylphenyl)-5,7-difluoro-3-methylquinoline
CID 91215685
4-chloro-5,7-difluoro-2-methyl-3-propan-2-ylquinoline
CID 63409144
1-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)piperidin-2-one
CID 59631552
4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)piperazine-1-carboxylic acid
CID 67284689
2-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)-1,2-thiazolidine
CID 123538480
2-benzyl-4-chloro-5,7-difluoro-3-methylquinoline
CID 59631490
N-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)-N-methylacetamide
CID 91448137

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5,7-difluoro-3-methyl-2-(5-methyl-2-methylsulfanylphenyl)quinoline;2,4-dichloro-5,7-difluoro-3-methylquinoline;(5-methyl-2-methylsulfanylphenyl)boronic acid?
The IUPAC name of 4-chloro-5,7-difluoro-3-methyl-2-(5-methyl-2-methylsulfanylphenyl)quinoline;2,4-dichloro-5,7-difluoro-3-methylquinoline;(5-methyl-2-methylsulfanylphenyl)boronic acid (CID 158941427) is 4-chloro-5,7-difluoro-3-methyl-2-(5-methyl-2-methylsulfanylphenyl)quinoline;2,4-dichloro-5,7-difluoro-3-methylquinoline;(5-methyl-2-methylsulfanylphenyl)boronic acid.
What is the SMILES notation for 4-chloro-5,7-difluoro-3-methyl-2-(5-methyl-2-methylsulfanylphenyl)quinoline;2,4-dichloro-5,7-difluoro-3-methylquinoline;(5-methyl-2-methylsulfanylphenyl)boronic acid?
The canonical SMILES for 4-chloro-5,7-difluoro-3-methyl-2-(5-methyl-2-methylsulfanylphenyl)quinoline;2,4-dichloro-5,7-difluoro-3-methylquinoline;(5-methyl-2-methylsulfanylphenyl)boronic acid is CSc1ccc(C)cc1-c1nc2cc(F)cc(F)c2c(Cl)c1C.CSc1ccc(C)cc1B(O)O.Cc1c(Cl)nc2cc(F)cc(F)c2c1Cl.
What is the InChIKey of 4-chloro-5,7-difluoro-3-methyl-2-(5-methyl-2-methylsulfanylphenyl)quinoline;2,4-dichloro-5,7-difluoro-3-methylquinoline;(5-methyl-2-methylsulfanylphenyl)boronic acid?
The InChIKey is JKHJUYDKKZXCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF2NS.C10H5Cl2F2N.C8H11BO2S/c1-9-4-5-15(23-3)12(6-9)18-10(2)17(19)16-13(21)7-11(20)8-14(16)22-18;1-4-9(11)8-6(14)2-5(13)3-7(8)15-10(4)12;1-6-3-4-8(12-2)7(5-6)9(10)11/h4-8H,1-3H3;2-3H,1H3;3-5,10-11H,1-2H3.
What are the key properties of 4-chloro-5,7-difluoro-3-methyl-2-(5-methyl-2-methylsulfanylphenyl)quinoline;2,4-dichloro-5,7-difluoro-3-methylquinoline;(5-methyl-2-methylsulfanylphenyl)boronic acid?
4-chloro-5,7-difluoro-3-methyl-2-(5-methyl-2-methylsulfanylphenyl)quinoline;2,4-dichloro-5,7-difluoro-3-methylquinoline;(5-methyl-2-methylsulfanylphenyl)boronic acid has a molecular weight of 779.94 g/mol, XLogP of 10.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5,7-difluoro-3-methyl-2-(5-methyl-2-methylsulfanylphenyl)quinoline;2,4-dichloro-5,7-difluoro-3-methylquinoline;(5-methyl-2-methylsulfanylphenyl)boronic acid is sourced from PubChem (CID 158941427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).