[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-benzofuran-2-carboxylate

C20H17NO4 — CID 7194015

IUPAC[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-benzofuran-2-carboxylate
SMILESO=C(OCC(=O)N1CCc2ccccc2C1)c1cc2ccccc2o1
InChIInChI=1S/C20H17NO4/c22-19(21-10-9-14-5-1-2-7-16(14)12-21)13-24-20(23)18-11-15-6-3-4-8-17(15)25-18/h1-8,11H,9-10,12-13H2
InChIKeyYAXYZEJSMLOICZ-UHFFFAOYSA-N
MW335.36 g/mol
LogP3.17
Rot. Bonds3

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

[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-benzofuran-2-carboxylate (PubChem CID 7194015) has the molecular formula C20H17NO4 and a molecular weight of 335.36 g/mol. Its IUPAC name is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-benzofuran-2-carboxylate
PubChem CID7194015
Molecular FormulaC20H17NO4
Molecular Weight335.36 g/mol
Exact Mass335.12
IUPAC Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-benzofuran-2-carboxylate
SMILESO=C(OCC(=O)N1CCc2ccccc2C1)c1cc2ccccc2o1
InChIInChI=1S/C20H17NO4/c22-19(21-10-9-14-5-1-2-7-16(14)12-21)13-24-20(23)18-11-15-6-3-4-8-17(15)25-18/h1-8,11H,9-10,12-13H2
InChIKeyYAXYZEJSMLOICZ-UHFFFAOYSA-N
XLogP3.17
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate
CID 8728854
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] anthracene-9-carboxylate
CID 7786641
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] benzoate
CID 2365522
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706321
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-(morpholin-4-ylmethyl)benzoate
CID 7769284
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-methylbenzoate
CID 2506553
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5-bromo-2-fluorobenzoate
CID 8803650
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-benzylbenzoate
CID 7382445
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 7725005
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-cyanobenzoate
CID 2592617
[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-hydroxyethanone
CID 16769566

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-benzofuran-2-carboxylate?
The IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-benzofuran-2-carboxylate (CID 7194015) is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-benzofuran-2-carboxylate?
The canonical SMILES for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-benzofuran-2-carboxylate is O=C(OCC(=O)N1CCc2ccccc2C1)c1cc2ccccc2o1.
What is the InChIKey of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-benzofuran-2-carboxylate?
The InChIKey is YAXYZEJSMLOICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4/c22-19(21-10-9-14-5-1-2-7-16(14)12-21)13-24-20(23)18-11-15-6-3-4-8-17(15)25-18/h1-8,11H,9-10,12-13H2.
What are the key properties of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-benzofuran-2-carboxylate?
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-benzofuran-2-carboxylate has a molecular weight of 335.36 g/mol, XLogP of 3.17, 3 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] 1-benzofuran-2-carboxylate is sourced from PubChem (CID 7194015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).