1-isoquinolin-4-yl-2-(4-methylphenyl)ethanone

C18H15NO — CID 63940934

IUPAC1-isoquinolin-4-yl-2-(4-methylphenyl)ethanone
SMILESCc1ccc(CC(=O)c2cncc3ccccc23)cc1
InChIInChI=1S/C18H15NO/c1-13-6-8-14(9-7-13)10-18(20)17-12-19-11-15-4-2-3-5-16(15)17/h2-9,11-12H,10H2,1H3
InChIKeyDIFXMSPBNANNIQ-UHFFFAOYSA-N
MW261.32 g/mol
LogP3.97
Rot. Bonds3

About 1-isoquinolin-4-yl-2-(4-methylphenyl)ethanone

1-isoquinolin-4-yl-2-(4-methylphenyl)ethanone (PubChem CID 63940934) has the molecular formula C18H15NO and a molecular weight of 261.32 g/mol. Its IUPAC name is 1-isoquinolin-4-yl-2-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name1-isoquinolin-4-yl-2-(4-methylphenyl)ethanone
PubChem CID63940934
Molecular FormulaC18H15NO
Molecular Weight261.32 g/mol
Exact Mass261.12
IUPAC Name1-isoquinolin-4-yl-2-(4-methylphenyl)ethanone
SMILESCc1ccc(CC(=O)c2cncc3ccccc23)cc1
InChIInChI=1S/C18H15NO/c1-13-6-8-14(9-7-13)10-18(20)17-12-19-11-15-4-2-3-5-16(15)17/h2-9,11-12H,10H2,1H3
InChIKeyDIFXMSPBNANNIQ-UHFFFAOYSA-N
XLogP3.97
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,4-dichlorophenyl)-1-isoquinolin-4-ylethanone
CID 63940735
2-(3,4-difluorophenyl)-1-isoquinolin-4-ylethanone
CID 114971959
1-isoquinolin-4-yl-2-(2-methoxyphenyl)ethanone
CID 63939387
2-(4-methylphenyl)-1-(2-methylquinolin-4-yl)ethanone
CID 105078848
2-(tert-butylamino)-1-isoquinolin-4-ylethanone
CID 116588849
2-(3,5-dimethylphenyl)-1-isoquinolin-5-ylethanone
CID 62813173
4-amino-1-isoquinolin-4-yl-3-methylbutan-1-one
CID 116596552
1-isoquinolin-4-yl-2-propoxyethanone
CID 63940540
4-isoquinolin-4-yl-2-methyl-4-oxobutanenitrile
CID 104504563
(2-fluoro-4-methylphenyl)-isoquinolin-4-ylmethanone
CID 114971945
2-(4-methylphenyl)-1-(5-methyl-3-pyridinyl)ethanone
CID 115373939
1-isoquinolin-4-yl-4-(propan-2-ylamino)butan-1-one
CID 116558162

Frequently Asked Questions

What is the IUPAC name of 1-isoquinolin-4-yl-2-(4-methylphenyl)ethanone?
The IUPAC name of 1-isoquinolin-4-yl-2-(4-methylphenyl)ethanone (CID 63940934) is 1-isoquinolin-4-yl-2-(4-methylphenyl)ethanone.
What is the SMILES notation for 1-isoquinolin-4-yl-2-(4-methylphenyl)ethanone?
The canonical SMILES for 1-isoquinolin-4-yl-2-(4-methylphenyl)ethanone is Cc1ccc(CC(=O)c2cncc3ccccc23)cc1.
What is the InChIKey of 1-isoquinolin-4-yl-2-(4-methylphenyl)ethanone?
The InChIKey is DIFXMSPBNANNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO/c1-13-6-8-14(9-7-13)10-18(20)17-12-19-11-15-4-2-3-5-16(15)17/h2-9,11-12H,10H2,1H3.
What are the key properties of 1-isoquinolin-4-yl-2-(4-methylphenyl)ethanone?
1-isoquinolin-4-yl-2-(4-methylphenyl)ethanone has a molecular weight of 261.32 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoquinolin-4-yl-2-(4-methylphenyl)ethanone is sourced from PubChem (CID 63940934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).