3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzoic acid

C17H15Cl2NO2 — CID 22386852

IUPAC3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzoic acid
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(C(=O)O)c2)C1
InChIInChI=1S/C17H15Cl2NO2/c1-20-8-14(10-3-2-4-11(5-10)17(21)22)13-6-12(18)7-16(19)15(13)9-20/h2-7,14H,8-9H2,1H3,(H,21,22)
InChIKeyROCHTQWNNZUYOK-UHFFFAOYSA-N
MW336.22 g/mol
LogP4.27
Rot. Bonds2

About 3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzoic acid

3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzoic acid (PubChem CID 22386852) has the molecular formula C17H15Cl2NO2 and a molecular weight of 336.22 g/mol. Its IUPAC name is 3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzoic acid.

Molecular Properties

Compound Name3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzoic acid
PubChem CID22386852
Molecular FormulaC17H15Cl2NO2
Molecular Weight336.22 g/mol
Exact Mass335.05
IUPAC Name3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzoic acid
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(C(=O)O)c2)C1
InChIInChI=1S/C17H15Cl2NO2/c1-20-8-14(10-3-2-4-11(5-10)17(21)22)13-6-12(18)7-16(19)15(13)9-20/h2-7,14H,8-9H2,1H3,(H,21,22)
InChIKeyROCHTQWNNZUYOK-UHFFFAOYSA-N
XLogP4.27
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.22
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6,8-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline;dihydrochloride
CID 172804184
6,8-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline;ethane
CID 142248458
(4S)-6,8-dichloro-2-methyl-4-(3-pyrimidin-2-ylphenyl)-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid
CID 129158091
5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyridine-2-carboxylic acid
CID 129158047
N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-N-methylpiperidine-1-carboxamide
CID 20806505
1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-methylsulfanylurea
CID 87633613
6,8-dichloro-2-methyl-4-[3-(2-methylpiperidin-1-yl)phenyl]-3,4-dihydro-1H-isoquinoline
CID 141072071
N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetaldehyde
CID 158942218
N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-dimethylpropanamide
CID 10178516
N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfanylethanamine
CID 91264730
N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,3-dihydro-1H-imidazole-4-carboxamide
CID 142248514
(4S)-6,8-dichloro-4-(3-imidazol-1-ylphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline
CID 152763848

Frequently Asked Questions

What is the IUPAC name of 3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzoic acid?
The IUPAC name of 3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzoic acid (CID 22386852) is 3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzoic acid.
What is the SMILES notation for 3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzoic acid?
The canonical SMILES for 3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzoic acid is CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(C(=O)O)c2)C1.
What is the InChIKey of 3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzoic acid?
The InChIKey is ROCHTQWNNZUYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2NO2/c1-20-8-14(10-3-2-4-11(5-10)17(21)22)13-6-12(18)7-16(19)15(13)9-20/h2-7,14H,8-9H2,1H3,(H,21,22).
What are the key properties of 3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzoic acid?
3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzoic acid has a molecular weight of 336.22 g/mol, XLogP of 4.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzoic acid is sourced from PubChem (CID 22386852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).