[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-3-phenylprop-2-enoate

C20H19NO3 — CID 2366029

IUPAC[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)OCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C20H19NO3/c22-19(21-13-12-17-8-4-5-9-18(17)14-21)15-24-20(23)11-10-16-6-2-1-3-7-16/h1-11H,12-15H2/b11-10+
InChIKeyOATVWMXAEAUHDN-ZHACJKMWSA-N
MW321.38 g/mol
LogP2.83
Rot. Bonds4

About [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-3-phenylprop-2-enoate

[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-3-phenylprop-2-enoate (PubChem CID 2366029) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-3-phenylprop-2-enoate
PubChem CID2366029
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)OCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C20H19NO3/c22-19(21-13-12-17-8-4-5-9-18(17)14-21)15-24-20(23)11-10-16-6-2-1-3-7-16/h1-11H,12-15H2/b11-10+
InChIKeyOATVWMXAEAUHDN-ZHACJKMWSA-N
XLogP2.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-3-phenylprop-2-enoate (CID 2366029) is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-3-phenylprop-2-enoate is O=C(/C=C/c1ccccc1)OCC(=O)N1CCc2ccccc2C1.
What is the InChIKey of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The InChIKey is OATVWMXAEAUHDN-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H19NO3/c22-19(21-13-12-17-8-4-5-9-18(17)14-21)15-24-20(23)11-10-16-6-2-1-3-7-16/h1-11H,12-15H2/b11-10+.
What are the key properties of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-3-phenylprop-2-enoate?
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-3-phenylprop-2-enoate has a molecular weight of 321.38 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 2366029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).