4-[(2,4-difluorophenyl)methyl]-8-ethyl-7-methoxy-3-[(E)-4-methoxybut-2-en-2-yl]-2H-isoquinolin-1-one

C24H25F2NO3 — CID 144879835

IUPAC4-[(2,4-difluorophenyl)methyl]-8-ethyl-7-methoxy-3-[(E)-4-methoxybut-2-en-2-yl]-2H-isoquinolin-1-one
SMILESCCc1c(OC)ccc2c(Cc3ccc(F)cc3F)c(/C(C)=C/COC)[nH]c(=O)c12
InChIInChI=1S/C24H25F2NO3/c1-5-17-21(30-4)9-8-18-19(12-15-6-7-16(25)13-20(15)26)23(14(2)10-11-29-3)27-24(28)22(17)18/h6-10,13H,5,11-12H2,1-4H3,(H,27,28)/b14-10+
InChIKeyWEDBULREIUTVBB-GXDHUFHOSA-N
MW413.46 g/mol
LogP5.02
Rot. Bonds7

About 4-[(2,4-difluorophenyl)methyl]-8-ethyl-7-methoxy-3-[(E)-4-methoxybut-2-en-2-yl]-2H-isoquinolin-1-one

4-[(2,4-difluorophenyl)methyl]-8-ethyl-7-methoxy-3-[(E)-4-methoxybut-2-en-2-yl]-2H-isoquinolin-1-one (PubChem CID 144879835) has the molecular formula C24H25F2NO3 and a molecular weight of 413.46 g/mol. Its IUPAC name is 4-[(2,4-difluorophenyl)methyl]-8-ethyl-7-methoxy-3-[(E)-4-methoxybut-2-en-2-yl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-[(2,4-difluorophenyl)methyl]-8-ethyl-7-methoxy-3-[(E)-4-methoxybut-2-en-2-yl]-2H-isoquinolin-1-one
PubChem CID144879835
Molecular FormulaC24H25F2NO3
Molecular Weight413.46 g/mol
Exact Mass413.18
IUPAC Name4-[(2,4-difluorophenyl)methyl]-8-ethyl-7-methoxy-3-[(E)-4-methoxybut-2-en-2-yl]-2H-isoquinolin-1-one
SMILESCCc1c(OC)ccc2c(Cc3ccc(F)cc3F)c(/C(C)=C/COC)[nH]c(=O)c12
InChIInChI=1S/C24H25F2NO3/c1-5-17-21(30-4)9-8-18-19(12-15-6-7-16(25)13-20(15)26)23(14(2)10-11-29-3)27-24(28)22(17)18/h6-10,13H,5,11-12H2,1-4H3,(H,27,28)/b14-10+
InChIKeyWEDBULREIUTVBB-GXDHUFHOSA-N
XLogP5.02
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.46
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(2,4-difluorophenyl)methyl]-8-ethyl-7-methoxy-3-[(E)-4-methoxybut-2-en-2-yl]-2H-isoquinolin-1-one with MolForge

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Related Compounds

5-ethyl-1-(4-fluoro-2-methoxyphenyl)-6-hydroxypyrimidine-2,4-dione
CID 115947418
3-chloro-5-(2-chloro-3,5-dimethoxyphenyl)-4-[(2,4-difluorophenyl)methyl]-1H-pyridin-2-one
CID 174190820
5-ethyl-1-(3-fluoro-4-methoxyphenyl)-6-hydroxypyrimidine-2,4-dione
CID 115946769
N-(2,4-difluorophenyl)-2-ethyl-3-methoxybenzamide
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N-[(2,4-difluorophenyl)methyl]-1-(2,3-dimethoxyphenyl)methanamine
CID 60957867
2-(2,4-difluorophenyl)-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 64560034
methyl 4-(2,4-difluorophenoxy)-2-ethylbut-2-enoate
CID 77100526
1-(2,4-difluorophenyl)-3-(2-methoxyphenyl)propan-2-one
CID 62196384
1-(2-ethyl-5-fluorophenyl)-N-methylmethanamine
CID 84765258
N-[(2,4-difluorophenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)ethanamine
CID 43728649
6-[(2,4-difluorophenyl)methyl]-4-methoxy-3,5-dioxo-7,8-dihydro-2H-2,6-naphthyridine-1-carboxamide
CID 123626957
2-ethyl-4-fluoro-1-(methoxymethoxy)benzene
CID 177170323

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-difluorophenyl)methyl]-8-ethyl-7-methoxy-3-[(E)-4-methoxybut-2-en-2-yl]-2H-isoquinolin-1-one?
The IUPAC name of 4-[(2,4-difluorophenyl)methyl]-8-ethyl-7-methoxy-3-[(E)-4-methoxybut-2-en-2-yl]-2H-isoquinolin-1-one (CID 144879835) is 4-[(2,4-difluorophenyl)methyl]-8-ethyl-7-methoxy-3-[(E)-4-methoxybut-2-en-2-yl]-2H-isoquinolin-1-one.
What is the SMILES notation for 4-[(2,4-difluorophenyl)methyl]-8-ethyl-7-methoxy-3-[(E)-4-methoxybut-2-en-2-yl]-2H-isoquinolin-1-one?
The canonical SMILES for 4-[(2,4-difluorophenyl)methyl]-8-ethyl-7-methoxy-3-[(E)-4-methoxybut-2-en-2-yl]-2H-isoquinolin-1-one is CCc1c(OC)ccc2c(Cc3ccc(F)cc3F)c(/C(C)=C/COC)[nH]c(=O)c12.
What is the InChIKey of 4-[(2,4-difluorophenyl)methyl]-8-ethyl-7-methoxy-3-[(E)-4-methoxybut-2-en-2-yl]-2H-isoquinolin-1-one?
The InChIKey is WEDBULREIUTVBB-GXDHUFHOSA-N. The full InChI is InChI=1S/C24H25F2NO3/c1-5-17-21(30-4)9-8-18-19(12-15-6-7-16(25)13-20(15)26)23(14(2)10-11-29-3)27-24(28)22(17)18/h6-10,13H,5,11-12H2,1-4H3,(H,27,28)/b14-10+.
What are the key properties of 4-[(2,4-difluorophenyl)methyl]-8-ethyl-7-methoxy-3-[(E)-4-methoxybut-2-en-2-yl]-2H-isoquinolin-1-one?
4-[(2,4-difluorophenyl)methyl]-8-ethyl-7-methoxy-3-[(E)-4-methoxybut-2-en-2-yl]-2H-isoquinolin-1-one has a molecular weight of 413.46 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-difluorophenyl)methyl]-8-ethyl-7-methoxy-3-[(E)-4-methoxybut-2-en-2-yl]-2H-isoquinolin-1-one is sourced from PubChem (CID 144879835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).