4-[2-[(2-fluoro-4-methylphenyl)methyl]-6-(2-oxobut-3-enyl)phenyl]-2-methylisoquinolin-1-one

C28H24FNO2 — CID 163789758

IUPAC4-[2-[(2-fluoro-4-methylphenyl)methyl]-6-(2-oxobut-3-enyl)phenyl]-2-methylisoquinolin-1-one
SMILESC=CC(=O)Cc1cccc(Cc2ccc(C)cc2F)c1-c1cn(C)c(=O)c2ccccc12
InChIInChI=1S/C28H24FNO2/c1-4-22(31)16-21-9-7-8-20(15-19-13-12-18(2)14-26(19)29)27(21)25-17-30(3)28(32)24-11-6-5-10-23(24)25/h4-14,17H,1,15-16H2,2-3H3
InChIKeyLLLOIKYSNJHFTM-UHFFFAOYSA-N
MW425.50 g/mol
LogP5.54
Rot. Bonds6

About 4-[2-[(2-fluoro-4-methylphenyl)methyl]-6-(2-oxobut-3-enyl)phenyl]-2-methylisoquinolin-1-one

4-[2-[(2-fluoro-4-methylphenyl)methyl]-6-(2-oxobut-3-enyl)phenyl]-2-methylisoquinolin-1-one (PubChem CID 163789758) has the molecular formula C28H24FNO2 and a molecular weight of 425.50 g/mol. Its IUPAC name is 4-[2-[(2-fluoro-4-methylphenyl)methyl]-6-(2-oxobut-3-enyl)phenyl]-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name4-[2-[(2-fluoro-4-methylphenyl)methyl]-6-(2-oxobut-3-enyl)phenyl]-2-methylisoquinolin-1-one
PubChem CID163789758
Molecular FormulaC28H24FNO2
Molecular Weight425.50 g/mol
Exact Mass425.18
IUPAC Name4-[2-[(2-fluoro-4-methylphenyl)methyl]-6-(2-oxobut-3-enyl)phenyl]-2-methylisoquinolin-1-one
SMILESC=CC(=O)Cc1cccc(Cc2ccc(C)cc2F)c1-c1cn(C)c(=O)c2ccccc12
InChIInChI=1S/C28H24FNO2/c1-4-22(31)16-21-9-7-8-20(15-19-13-12-18(2)14-26(19)29)27(21)25-17-30(3)28(32)24-11-6-5-10-23(24)25/h4-14,17H,1,15-16H2,2-3H3
InChIKeyLLLOIKYSNJHFTM-UHFFFAOYSA-N
XLogP5.54
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.50
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-[(4-fluorophenyl)methyl]-6-(2-oxobut-3-enyl)phenyl]-2-methylisoquinolin-1-one
CID 149330749
N-[3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)-4-[(2-fluoro-4-methylphenyl)methyl]phenyl]-N-methylprop-2-enamide
CID 163874635
4-[5-amino-2-[(2,4-difluorophenyl)methyl]phenyl]-2-methylisoquinolin-1-one
CID 158491150
N-[4-[(4-fluorophenyl)methyl]-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide
CID 159974677
N-[3-(2-methyl-1-oxoisoquinolin-4-yl)-4-[(2,4,6-trimethylphenyl)methyl]phenyl]ethenesulfonamide
CID 163939863
4-[2-(ethenylsulfonylmethyl)-6-(4-fluoro-2,6-dimethylphenoxy)phenyl]-2-methylisoquinolin-1-one
CID 146822359
N-[[2-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)-3-(2-fluoro-4-methylphenoxy)phenyl]methyl]prop-2-enamide
CID 163576375
N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(2-fluoro-4-methylphenyl)methyl]phenyl]ethenesulfonamide;bis(N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(4-methylphenyl)methyl]phenyl]ethenesulfonamide);bis(N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(4-methylphenyl)methyl]phenyl]prop-2-enamide)
CID 163773874
N-[3-(2-methyl-1-oxoisoquinolin-4-yl)-4-[(1-methylpiperidin-4-yl)methyl]phenyl]ethenesulfonamide
CID 157053563
2-[(2-fluoro-4-methylphenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylic acid
CID 158652939
2-methyl-4-[3-(methylamino)phenyl]isoquinolin-1-one
CID 118021552
4-(4-fluorophenyl)-2-methylisoquinolin-1-one
CID 134913964

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-fluoro-4-methylphenyl)methyl]-6-(2-oxobut-3-enyl)phenyl]-2-methylisoquinolin-1-one?
The IUPAC name of 4-[2-[(2-fluoro-4-methylphenyl)methyl]-6-(2-oxobut-3-enyl)phenyl]-2-methylisoquinolin-1-one (CID 163789758) is 4-[2-[(2-fluoro-4-methylphenyl)methyl]-6-(2-oxobut-3-enyl)phenyl]-2-methylisoquinolin-1-one.
What is the SMILES notation for 4-[2-[(2-fluoro-4-methylphenyl)methyl]-6-(2-oxobut-3-enyl)phenyl]-2-methylisoquinolin-1-one?
The canonical SMILES for 4-[2-[(2-fluoro-4-methylphenyl)methyl]-6-(2-oxobut-3-enyl)phenyl]-2-methylisoquinolin-1-one is C=CC(=O)Cc1cccc(Cc2ccc(C)cc2F)c1-c1cn(C)c(=O)c2ccccc12.
What is the InChIKey of 4-[2-[(2-fluoro-4-methylphenyl)methyl]-6-(2-oxobut-3-enyl)phenyl]-2-methylisoquinolin-1-one?
The InChIKey is LLLOIKYSNJHFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FNO2/c1-4-22(31)16-21-9-7-8-20(15-19-13-12-18(2)14-26(19)29)27(21)25-17-30(3)28(32)24-11-6-5-10-23(24)25/h4-14,17H,1,15-16H2,2-3H3.
What are the key properties of 4-[2-[(2-fluoro-4-methylphenyl)methyl]-6-(2-oxobut-3-enyl)phenyl]-2-methylisoquinolin-1-one?
4-[2-[(2-fluoro-4-methylphenyl)methyl]-6-(2-oxobut-3-enyl)phenyl]-2-methylisoquinolin-1-one has a molecular weight of 425.50 g/mol, XLogP of 5.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-fluoro-4-methylphenyl)methyl]-6-(2-oxobut-3-enyl)phenyl]-2-methylisoquinolin-1-one is sourced from PubChem (CID 163789758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).