[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate

C22H25NO4 — CID 8597978

IUPAC[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate
SMILESCC(C)c1ccc(OCC(=O)OCC(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C22H25NO4/c1-16(2)17-7-9-20(10-8-17)26-15-22(25)27-14-21(24)23-12-11-18-5-3-4-6-19(18)13-23/h3-10,16H,11-15H2,1-2H3
InChIKeyOBTDLQUFCNOAMB-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.32
Rot. Bonds6

About [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate

[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate (PubChem CID 8597978) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate.

Molecular Properties

Compound Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate
PubChem CID8597978
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate
SMILESCC(C)c1ccc(OCC(=O)OCC(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C22H25NO4/c1-16(2)17-7-9-20(10-8-17)26-15-22(25)27-14-21(24)23-12-11-18-5-3-4-6-19(18)13-23/h3-10,16H,11-15H2,1-2H3
InChIKeyOBTDLQUFCNOAMB-UHFFFAOYSA-N
XLogP3.32
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate with MolForge

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Related Compounds

[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 7846862
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-hydroxypropan-2-yl)phenoxy]ethanone
CID 110006176
4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-[(1R)-1-phenylethyl]benzenesulfonamide
CID 1293061
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 2-(4-propan-2-ylphenoxy)acetate
CID 30820093
2-(4-aminophenoxy)-1-(1,3-dihydroisoindol-2-yl)ethanone
CID 62205697
N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-(4-propan-2-ylphenoxy)acetamide
CID 16943052
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] benzoate
CID 2365522
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(4-propan-2-ylphenyl)acetamide
CID 113169787
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926753
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 7725005
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(3,4-dimethylphenoxy)acetate
CID 8922898
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]propanoate
CID 55306945

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate?
The IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate (CID 8597978) is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate.
What is the SMILES notation for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate?
The canonical SMILES for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate is CC(C)c1ccc(OCC(=O)OCC(=O)N2CCc3ccccc3C2)cc1.
What is the InChIKey of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate?
The InChIKey is OBTDLQUFCNOAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4/c1-16(2)17-7-9-20(10-8-17)26-15-22(25)27-14-21(24)23-12-11-18-5-3-4-6-19(18)13-23/h3-10,16H,11-15H2,1-2H3.
What are the key properties of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate?
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate has a molecular weight of 367.45 g/mol, XLogP of 3.32, 6 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] 2-(4-propan-2-ylphenoxy)acetate is sourced from PubChem (CID 8597978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).