2-(2,6-dichlorophenyl)-1-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C18H17Cl2NO — CID 121272916

IUPAC2-(2,6-dichlorophenyl)-1-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCC1c2ccccc2CCN1C(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C18H17Cl2NO/c1-12-14-6-3-2-5-13(14)9-10-21(12)18(22)11-15-16(19)7-4-8-17(15)20/h2-8,12H,9-11H2,1H3
InChIKeySUTPENAAFLOLOK-UHFFFAOYSA-N
MW334.25 g/mol
LogP4.68
Rot. Bonds2

About 2-(2,6-dichlorophenyl)-1-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-(2,6-dichlorophenyl)-1-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 121272916) has the molecular formula C18H17Cl2NO and a molecular weight of 334.25 g/mol. Its IUPAC name is 2-(2,6-dichlorophenyl)-1-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-(2,6-dichlorophenyl)-1-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID121272916
Molecular FormulaC18H17Cl2NO
Molecular Weight334.25 g/mol
Exact Mass333.07
IUPAC Name2-(2,6-dichlorophenyl)-1-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCC1c2ccccc2CCN1C(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C18H17Cl2NO/c1-12-14-6-3-2-5-13(14)9-10-21(12)18(22)11-15-16(19)7-4-8-17(15)20/h2-8,12H,9-11H2,1H3
InChIKeySUTPENAAFLOLOK-UHFFFAOYSA-N
XLogP4.68
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.25
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichlorophenyl)-1-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-(2,6-dichlorophenyl)-1-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 121272916) is 2-(2,6-dichlorophenyl)-1-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-(2,6-dichlorophenyl)-1-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-(2,6-dichlorophenyl)-1-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is CC1c2ccccc2CCN1C(=O)Cc1c(Cl)cccc1Cl.
What is the InChIKey of 2-(2,6-dichlorophenyl)-1-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is SUTPENAAFLOLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2NO/c1-12-14-6-3-2-5-13(14)9-10-21(12)18(22)11-15-16(19)7-4-8-17(15)20/h2-8,12H,9-11H2,1H3.
What are the key properties of 2-(2,6-dichlorophenyl)-1-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-(2,6-dichlorophenyl)-1-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 334.25 g/mol, XLogP of 4.68, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichlorophenyl)-1-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 121272916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).