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

C22H23NO5 — CID 7855163

IUPAC[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
SMILESCCC(=O)c1ccc(OCC(=O)OCC(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C22H23NO5/c1-2-20(24)17-7-9-19(10-8-17)27-15-22(26)28-14-21(25)23-12-11-16-5-3-4-6-18(16)13-23/h3-10H,2,11-15H2,1H3
InChIKeyLZFYOXODXSQAEN-UHFFFAOYSA-N
MW381.43 g/mol
LogP2.79
Rot. Bonds7

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

[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(4-propanoylphenoxy)acetate (PubChem CID 7855163) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(4-propanoylphenoxy)acetate.

Molecular Properties

Compound Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
PubChem CID7855163
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
SMILESCCC(=O)c1ccc(OCC(=O)OCC(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C22H23NO5/c1-2-20(24)17-7-9-19(10-8-17)27-15-22(26)28-14-21(25)23-12-11-16-5-3-4-6-18(16)13-23/h3-10H,2,11-15H2,1H3
InChIKeyLZFYOXODXSQAEN-UHFFFAOYSA-N
XLogP2.79
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Pitofenone hydrochloride
CID 121097
2-(4-Acetylphenoxy)-1-(1-piperidinyl)ethanone
CID 35751
Pitofenone
CID 121098
2-(4-Benzoylphenoxy)-1-(morpholin-4-yl)ethan-1-one
CID 2457115
5-(2-(4-benzylpiperidin-1-yl)-2-oxoethoxy)-2-methyl-3,4-dihydroisoquinolin-1(2H)-one
CID 2151925
Methyl 4-((2-(cyclopropanecarbonyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methoxy)benzoate
CID 3239725
(4'-Methoxy-biphenyl-3-yl)-morpholin-4-yl-methanone
CID 1104784
2-Benzyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]-3,4-dihydroisoquinolin-1-one
CID 2151990
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,4,5-triacetyloxybenzoate
CID 2358594
[2-[(2-Methoxyphenyl)methylamino]-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 2365487
2-[2-Oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethoxy]benzamide
CID 2474690
2-(4-acetyl-2-methoxyphenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 2536503

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(4-propanoylphenoxy)acetate?
The IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(4-propanoylphenoxy)acetate (CID 7855163) is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(4-propanoylphenoxy)acetate.
What is the SMILES notation for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(4-propanoylphenoxy)acetate?
The canonical SMILES for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(4-propanoylphenoxy)acetate is CCC(=O)c1ccc(OCC(=O)OCC(=O)N2CCc3ccccc3C2)cc1.
What is the InChIKey of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(4-propanoylphenoxy)acetate?
The InChIKey is LZFYOXODXSQAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5/c1-2-20(24)17-7-9-19(10-8-17)27-15-22(26)28-14-21(25)23-12-11-16-5-3-4-6-18(16)13-23/h3-10H,2,11-15H2,1H3.
What are the key properties of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(4-propanoylphenoxy)acetate?
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(4-propanoylphenoxy)acetate has a molecular weight of 381.43 g/mol, XLogP of 2.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(4-propanoylphenoxy)acetate is sourced from PubChem (CID 7855163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).