4-[2-(ethenylsulfonylmethyl)-6-(4-fluoro-2,6-dimethylphenoxy)phenyl]-2-methylisoquinolin-1-one

C27H24FNO4S — CID 146822359

IUPAC4-[2-(ethenylsulfonylmethyl)-6-(4-fluoro-2,6-dimethylphenoxy)phenyl]-2-methylisoquinolin-1-one
SMILESC=CS(=O)(=O)Cc1cccc(Oc2c(C)cc(F)cc2C)c1-c1cn(C)c(=O)c2ccccc12
InChIInChI=1S/C27H24FNO4S/c1-5-34(31,32)16-19-9-8-12-24(33-26-17(2)13-20(28)14-18(26)3)25(19)23-15-29(4)27(30)22-11-7-6-10-21(22)23/h5-15H,1,16H2,2-4H3
InChIKeySCHDDCGPIJOLSZ-UHFFFAOYSA-N
MW477.56 g/mol
LogP5.81
Rot. Bonds6

About 4-[2-(ethenylsulfonylmethyl)-6-(4-fluoro-2,6-dimethylphenoxy)phenyl]-2-methylisoquinolin-1-one

4-[2-(ethenylsulfonylmethyl)-6-(4-fluoro-2,6-dimethylphenoxy)phenyl]-2-methylisoquinolin-1-one (PubChem CID 146822359) has the molecular formula C27H24FNO4S and a molecular weight of 477.56 g/mol. Its IUPAC name is 4-[2-(ethenylsulfonylmethyl)-6-(4-fluoro-2,6-dimethylphenoxy)phenyl]-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name4-[2-(ethenylsulfonylmethyl)-6-(4-fluoro-2,6-dimethylphenoxy)phenyl]-2-methylisoquinolin-1-one
PubChem CID146822359
Molecular FormulaC27H24FNO4S
Molecular Weight477.56 g/mol
Exact Mass477.14
IUPAC Name4-[2-(ethenylsulfonylmethyl)-6-(4-fluoro-2,6-dimethylphenoxy)phenyl]-2-methylisoquinolin-1-one
SMILESC=CS(=O)(=O)Cc1cccc(Oc2c(C)cc(F)cc2C)c1-c1cn(C)c(=O)c2ccccc12
InChIInChI=1S/C27H24FNO4S/c1-5-34(31,32)16-19-9-8-12-24(33-26-17(2)13-20(28)14-18(26)3)25(19)23-15-29(4)27(30)22-11-7-6-10-21(22)23/h5-15H,1,16H2,2-4H3
InChIKeySCHDDCGPIJOLSZ-UHFFFAOYSA-N
XLogP5.81
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[2-(ethenylsulfonylmethyl)-6-(4-fluoro-2,6-dimethylphenoxy)phenyl]-2-methylisoquinolin-1-one with MolForge

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Related Compounds

5-[2-(4-fluoro-2,6-dimethylphenoxy)-6-(2-oxobut-3-ynyl)phenyl]-1,4-dimethylpyridin-2-one
CID 157459389
4-[2-[(4-fluorophenyl)methyl]-6-(2-oxobut-3-enyl)phenyl]-2-methylisoquinolin-1-one
CID 149330749
4-[2-[(2-fluoro-4-methylphenyl)methyl]-6-(2-oxobut-3-enyl)phenyl]-2-methylisoquinolin-1-one
CID 163789758
4-(4-fluorophenyl)-2-methylisoquinolin-1-one
CID 134913964
N-[4-(2,6-dimethylphenoxy)-3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide
CID 146575706
N-[3-(2-methyl-1-oxoisoquinolin-4-yl)-4-[(2,4,6-trimethylphenyl)methyl]phenyl]ethenesulfonamide
CID 163939863
N-[4-cyclopropyloxy-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethenesulfonamide
CID 146575873
N-[4-(2,6-dimethylphenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]acetamide
CID 166875630
N-[3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)-4-(2,4,6-trimethylphenoxy)phenyl]ethenesulfonamide
CID 163782057
N-[4-[(4-fluorophenyl)methyl]-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide
CID 159974677
N-[4-(4-fluoro-2,6-dimethylphenoxy)-3-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)phenyl]prop-2-enamide
CID 146575937
2-methyl-4-(2-methylphenyl)isoquinolin-1-one
CID 10377377

Frequently Asked Questions

What is the IUPAC name of 4-[2-(ethenylsulfonylmethyl)-6-(4-fluoro-2,6-dimethylphenoxy)phenyl]-2-methylisoquinolin-1-one?
The IUPAC name of 4-[2-(ethenylsulfonylmethyl)-6-(4-fluoro-2,6-dimethylphenoxy)phenyl]-2-methylisoquinolin-1-one (CID 146822359) is 4-[2-(ethenylsulfonylmethyl)-6-(4-fluoro-2,6-dimethylphenoxy)phenyl]-2-methylisoquinolin-1-one.
What is the SMILES notation for 4-[2-(ethenylsulfonylmethyl)-6-(4-fluoro-2,6-dimethylphenoxy)phenyl]-2-methylisoquinolin-1-one?
The canonical SMILES for 4-[2-(ethenylsulfonylmethyl)-6-(4-fluoro-2,6-dimethylphenoxy)phenyl]-2-methylisoquinolin-1-one is C=CS(=O)(=O)Cc1cccc(Oc2c(C)cc(F)cc2C)c1-c1cn(C)c(=O)c2ccccc12.
What is the InChIKey of 4-[2-(ethenylsulfonylmethyl)-6-(4-fluoro-2,6-dimethylphenoxy)phenyl]-2-methylisoquinolin-1-one?
The InChIKey is SCHDDCGPIJOLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FNO4S/c1-5-34(31,32)16-19-9-8-12-24(33-26-17(2)13-20(28)14-18(26)3)25(19)23-15-29(4)27(30)22-11-7-6-10-21(22)23/h5-15H,1,16H2,2-4H3.
What are the key properties of 4-[2-(ethenylsulfonylmethyl)-6-(4-fluoro-2,6-dimethylphenoxy)phenyl]-2-methylisoquinolin-1-one?
4-[2-(ethenylsulfonylmethyl)-6-(4-fluoro-2,6-dimethylphenoxy)phenyl]-2-methylisoquinolin-1-one has a molecular weight of 477.56 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(ethenylsulfonylmethyl)-6-(4-fluoro-2,6-dimethylphenoxy)phenyl]-2-methylisoquinolin-1-one is sourced from PubChem (CID 146822359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).