[1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-2-yl] benzoate

C19H19NO4 — CID 15529341

IUPAC[1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-2-yl] benzoate
SMILESCOC(=O)CC1c2ccccc2CCN1OC(=O)c1ccccc1
InChIInChI=1S/C19H19NO4/c1-23-18(21)13-17-16-10-6-5-7-14(16)11-12-20(17)24-19(22)15-8-3-2-4-9-15/h2-10,17H,11-13H2,1H3
InChIKeyVYDNYWSSDQICQP-UHFFFAOYSA-N
MW325.36 g/mol
LogP2.92
Rot. Bonds4

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

[1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-2-yl] benzoate (PubChem CID 15529341) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is [1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-2-yl] benzoate.

Molecular Properties

Compound Name[1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-2-yl] benzoate
PubChem CID15529341
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name[1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-2-yl] benzoate
SMILESCOC(=O)CC1c2ccccc2CCN1OC(=O)c1ccccc1
InChIInChI=1S/C19H19NO4/c1-23-18(21)13-17-16-10-6-5-7-14(16)11-12-20(17)24-19(22)15-8-3-2-4-9-15/h2-10,17H,11-13H2,1H3
InChIKeyVYDNYWSSDQICQP-UHFFFAOYSA-N
XLogP2.92
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-2-yl] benzoate?
The IUPAC name of [1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-2-yl] benzoate (CID 15529341) is [1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-2-yl] benzoate.
What is the SMILES notation for [1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-2-yl] benzoate?
The canonical SMILES for [1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-2-yl] benzoate is COC(=O)CC1c2ccccc2CCN1OC(=O)c1ccccc1.
What is the InChIKey of [1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-2-yl] benzoate?
The InChIKey is VYDNYWSSDQICQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-23-18(21)13-17-16-10-6-5-7-14(16)11-12-20(17)24-19(22)15-8-3-2-4-9-15/h2-10,17H,11-13H2,1H3.
What are the key properties of [1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-2-yl] benzoate?
[1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-2-yl] benzoate has a molecular weight of 325.36 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-2-yl] benzoate is sourced from PubChem (CID 15529341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).