1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C16H14ClNO2 — CID 21266277

IUPAC1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESO=C(O)N1CCc2ccccc2C1c1ccc(Cl)cc1
InChIInChI=1S/C16H14ClNO2/c17-13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-18(15)16(19)20/h1-8,15H,9-10H2,(H,19,20)
InChIKeyKLZUHSZHUXFLET-UHFFFAOYSA-N
MW287.75 g/mol
LogP3.97
Rot. Bonds1

About 1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 21266277) has the molecular formula C16H14ClNO2 and a molecular weight of 287.75 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID21266277
Molecular FormulaC16H14ClNO2
Molecular Weight287.75 g/mol
Exact Mass287.07
IUPAC Name1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESO=C(O)N1CCc2ccccc2C1c1ccc(Cl)cc1
InChIInChI=1S/C16H14ClNO2/c17-13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-18(15)16(19)20/h1-8,15H,9-10H2,(H,19,20)
InChIKeyKLZUHSZHUXFLET-UHFFFAOYSA-N
XLogP3.97
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(1R)-1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one
CID 92758297
[1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-fluorophenyl)methanone
CID 46095577
(E)-1-[(1S)-1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]but-2-en-1-one
CID 92757887
[1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4-difluorophenyl)methanone
CID 46095608
1-[1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpentan-1-one
CID 46095595
1-azabicyclo[2.2.2]octane;butanedioic acid;1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 143893500
1-azabicyclo[2.2.2]octan-3-yl (1S)-1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 164614693
1-[2-(carboxymethoxy)-5-chlorophenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 66654330
1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(1R)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 164972542
N,N-dimethyl-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 121225936
methyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67079072
(1S)-1-(4-chlorophenyl)-N-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92769959

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of 1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 21266277) is 1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for 1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for 1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is O=C(O)N1CCc2ccccc2C1c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is KLZUHSZHUXFLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO2/c17-13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-18(15)16(19)20/h1-8,15H,9-10H2,(H,19,20).
What are the key properties of 1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 287.75 g/mol, XLogP of 3.97, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 21266277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).