2-(3,4-dichlorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethanone

C17H15Cl2NO — CID 116549674

IUPAC2-(3,4-dichlorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethanone
SMILESO=C(Cc1ccc(Cl)c(Cl)c1)C1Cc2ccccc2CN1
InChIInChI=1S/C17H15Cl2NO/c18-14-6-5-11(7-15(14)19)8-17(21)16-9-12-3-1-2-4-13(12)10-20-16/h1-7,16,20H,8-10H2
InChIKeyUDVYRQZWEADKND-UHFFFAOYSA-N
MW320.22 g/mol
LogP3.82
Rot. Bonds3

About 2-(3,4-dichlorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethanone

2-(3,4-dichlorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethanone (PubChem CID 116549674) has the molecular formula C17H15Cl2NO and a molecular weight of 320.22 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethanone.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethanone
PubChem CID116549674
Molecular FormulaC17H15Cl2NO
Molecular Weight320.22 g/mol
Exact Mass319.05
IUPAC Name2-(3,4-dichlorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethanone
SMILESO=C(Cc1ccc(Cl)c(Cl)c1)C1Cc2ccccc2CN1
InChIInChI=1S/C17H15Cl2NO/c18-14-6-5-11(7-15(14)19)8-17(21)16-9-12-3-1-2-4-13(12)10-20-16/h1-7,16,20H,8-10H2
InChIKeyUDVYRQZWEADKND-UHFFFAOYSA-N
XLogP3.82
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.22
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-methylphenyl)-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethanone
CID 116549786
2-(2-bromophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethanone
CID 116549733
2-(3,4-dichlorophenyl)-1-morpholin-3-ylethanone
CID 116576172
2-(2-amino-3-pyridinyl)-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethanone
CID 116549873
1-(1,2,3,4-tetrahydroisoquinolin-3-yl)but-3-yn-1-one
CID 116549661
2-(4-fluoro-2-methylphenyl)-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethanone
CID 114350345
1-(1,2,3,4-tetrahydroisoquinolin-3-yl)but-3-en-1-one
CID 116549670
(3R)-N-[(2-chlorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 28514089
2-[3,5-dichloro-4-[4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]phenoxy]phenyl]acetic acid
CID 10183738
1-(1,2,3,4-tetrahydroisoquinolin-3-yl)pent-4-en-1-one
CID 116549717
N-(3-chloro-2-pyridinyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 103094263
N-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 24705541

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethanone?
The IUPAC name of 2-(3,4-dichlorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethanone (CID 116549674) is 2-(3,4-dichlorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethanone.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethanone?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethanone is O=C(Cc1ccc(Cl)c(Cl)c1)C1Cc2ccccc2CN1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethanone?
The InChIKey is UDVYRQZWEADKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2NO/c18-14-6-5-11(7-15(14)19)8-17(21)16-9-12-3-1-2-4-13(12)10-20-16/h1-7,16,20H,8-10H2.
What are the key properties of 2-(3,4-dichlorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethanone?
2-(3,4-dichlorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethanone has a molecular weight of 320.22 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethanone is sourced from PubChem (CID 116549674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).