methyl 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzoate

C19H19NO4 — CID 7894206

IUPACmethyl 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccccc1OCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C19H19NO4/c1-23-19(22)16-8-4-5-9-17(16)24-13-18(21)20-11-10-14-6-2-3-7-15(14)12-20/h2-9H,10-13H2,1H3
InChIKeyMYRALIZLWMOBAU-UHFFFAOYSA-N
MW325.36 g/mol
LogP2.44
Rot. Bonds4

About methyl 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzoate

methyl 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzoate (PubChem CID 7894206) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is methyl 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzoate
PubChem CID7894206
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Namemethyl 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccccc1OCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C19H19NO4/c1-23-19(22)16-8-4-5-9-17(16)24-13-18(21)20-11-10-14-6-2-3-7-15(14)12-20/h2-9H,10-13H2,1H3
InChIKeyMYRALIZLWMOBAU-UHFFFAOYSA-N
XLogP2.44
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-O-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56506404
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-ethoxybenzamide
CID 51160741
methyl 2-[acetyl-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]benzoate
CID 113176076
methyl 2-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethoxy]benzoate
CID 2445011
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2,4-dimethoxybenzoate
CID 2505047
N-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]phenyl]acetamide
CID 7697869
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(2-methoxyphenyl)ethylamino]ethanone
CID 109000050
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethanone
CID 26532467
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
methyl 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetyl]amino]benzoate
CID 108512427
2-bromo-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-4-methoxybenzaldehyde
CID 7568942
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] benzoate
CID 2365522

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzoate?
The IUPAC name of methyl 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzoate (CID 7894206) is methyl 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzoate.
What is the SMILES notation for methyl 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzoate?
The canonical SMILES for methyl 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzoate is COC(=O)c1ccccc1OCC(=O)N1CCc2ccccc2C1.
What is the InChIKey of methyl 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzoate?
The InChIKey is MYRALIZLWMOBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-23-19(22)16-8-4-5-9-17(16)24-13-18(21)20-11-10-14-6-2-3-7-15(14)12-20/h2-9H,10-13H2,1H3.
What are the key properties of methyl 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzoate?
methyl 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzoate has a molecular weight of 325.36 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzoate is sourced from PubChem (CID 7894206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).