2-(3,4-dichlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C17H15Cl2NO — CID 2440562

IUPAC2-(3,4-dichlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2ccccc2C1
InChIInChI=1S/C17H15Cl2NO/c18-15-6-5-12(9-16(15)19)10-17(21)20-8-7-13-3-1-2-4-14(13)11-20/h1-6,9H,7-8,10-11H2
InChIKeyUSXOOUYXOWZEKN-UHFFFAOYSA-N
MW320.22 g/mol
LogP4.12
Rot. Bonds2

About 2-(3,4-dichlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-(3,4-dichlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 2440562) has the molecular formula C17H15Cl2NO and a molecular weight of 320.22 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID2440562
Molecular FormulaC17H15Cl2NO
Molecular Weight320.22 g/mol
Exact Mass319.05
IUPAC Name2-(3,4-dichlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2ccccc2C1
InChIInChI=1S/C17H15Cl2NO/c18-15-6-5-12(9-16(15)19)10-17(21)20-8-7-13-3-1-2-4-14(13)11-20/h1-6,9H,7-8,10-11H2
InChIKeyUSXOOUYXOWZEKN-UHFFFAOYSA-N
XLogP4.12
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.22
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 7725005
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 18108168
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-sulfanylphenyl)ethanone
CID 107020839
2-(3,4-dichlorophenyl)-1-pyrrolidin-1-ylethanone
CID 10422618
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethanone
CID 90895697
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-3-yl)ethanone
CID 110768939
4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzonitrile
CID 62404386
1-(azepan-1-yl)-2-(3,4-dichlorophenyl)ethanone
CID 60629303
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methyl-3H-benzimidazol-5-yl)ethanone
CID 74234087
1-(4-acetylpiperazin-1-yl)-2-(3,4-dichlorophenyl)ethanone
CID 112763003
2-(3,4-dichlorophenyl)-1-morpholin-4-ylethanone
CID 1485657
2-(2,5-dichlorophenyl)sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 2536495

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-(3,4-dichlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 2440562) is 2-(3,4-dichlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2ccccc2C1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is USXOOUYXOWZEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2NO/c18-15-6-5-12(9-16(15)19)10-17(21)20-8-7-13-3-1-2-4-14(13)11-20/h1-6,9H,7-8,10-11H2.
What are the key properties of 2-(3,4-dichlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-(3,4-dichlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 320.22 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 2440562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).