[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate

C20H19Cl2NO4 — CID 2357968

IUPAC[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate
SMILESC[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)OCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C20H19Cl2NO4/c1-13(27-18-7-6-16(21)10-17(18)22)20(25)26-12-19(24)23-9-8-14-4-2-3-5-15(14)11-23/h2-7,10,13H,8-9,11-12H2,1H3/t13-/m1/s1
InChIKeySWEXYWPYWGTAOV-CYBMUJFWSA-N
MW408.28 g/mol
LogP3.89
Rot. Bonds5

About [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate

[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate (PubChem CID 2357968) has the molecular formula C20H19Cl2NO4 and a molecular weight of 408.28 g/mol. Its IUPAC name is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate.

Molecular Properties

Compound Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate
PubChem CID2357968
Molecular FormulaC20H19Cl2NO4
Molecular Weight408.28 g/mol
Exact Mass407.07
IUPAC Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate
SMILESC[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)OCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C20H19Cl2NO4/c1-13(27-18-7-6-16(21)10-17(18)22)20(25)26-12-19(24)23-9-8-14-4-2-3-5-15(14)11-23/h2-7,10,13H,8-9,11-12H2,1H3/t13-/m1/s1
InChIKeySWEXYWPYWGTAOV-CYBMUJFWSA-N
XLogP3.89
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.28
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate with MolForge

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Related Compounds

(2S)-2-(4-bromo-2-chlorophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 2409125
(2-amino-2-oxoethyl) (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 7862593
phenacyl (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 1336816
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]propanoate
CID 55306945
[2-(methylamino)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 7862401
N-[(2,4-dichlorophenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108881016
2-(2,5-dichlorophenyl)sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 2536495
amino (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 170104927
2,3-dihydroxypropyl 2-(2,4-dichlorophenoxy)propanoate
CID 90904922
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926753
(2S)-2-(2,4-dichlorophenoxy)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 42469955
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 7681414

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate?
The IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate (CID 2357968) is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate.
What is the SMILES notation for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate?
The canonical SMILES for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate is C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)OCC(=O)N1CCc2ccccc2C1.
What is the InChIKey of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate?
The InChIKey is SWEXYWPYWGTAOV-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H19Cl2NO4/c1-13(27-18-7-6-16(21)10-17(18)22)20(25)26-12-19(24)23-9-8-14-4-2-3-5-15(14)11-23/h2-7,10,13H,8-9,11-12H2,1H3/t13-/m1/s1.
What are the key properties of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate?
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate has a molecular weight of 408.28 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate is sourced from PubChem (CID 2357968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).