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

C25H23NO3 — CID 7382445

IUPAC[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-benzylbenzoate
SMILESO=C(OCC(=O)N1CCc2ccccc2C1)c1ccccc1Cc1ccccc1
InChIInChI=1S/C25H23NO3/c27-24(26-15-14-20-10-4-5-12-22(20)17-26)18-29-25(28)23-13-7-6-11-21(23)16-19-8-2-1-3-9-19/h1-13H,14-18H2
InChIKeyPPOHVHNARIRTBX-UHFFFAOYSA-N
MW385.46 g/mol
LogP4.02
Rot. Bonds5

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

[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-benzylbenzoate (PubChem CID 7382445) has the molecular formula C25H23NO3 and a molecular weight of 385.46 g/mol. Its IUPAC name is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-benzylbenzoate.

Molecular Properties

Compound Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-benzylbenzoate
PubChem CID7382445
Molecular FormulaC25H23NO3
Molecular Weight385.46 g/mol
Exact Mass385.17
IUPAC Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-benzylbenzoate
SMILESO=C(OCC(=O)N1CCc2ccccc2C1)c1ccccc1Cc1ccccc1
InChIInChI=1S/C25H23NO3/c27-24(26-15-14-20-10-4-5-12-22(20)17-26)18-29-25(28)23-13-7-6-11-21(23)16-19-8-2-1-3-9-19/h1-13H,14-18H2
InChIKeyPPOHVHNARIRTBX-UHFFFAOYSA-N
XLogP4.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(cyanomethyl)benzoate
CID 30688378
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] benzoate
CID 2365522
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-methylbenzoate
CID 2506553
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-benzylbenzoate
CID 7809555
[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] 1-benzofuran-2-carboxylate
CID 7194015
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2,4-dimethoxybenzoate
CID 2505047
[2-(methylamino)-2-oxoethyl] 2-benzylbenzoate
CID 18074052
[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] anthracene-9-carboxylate
CID 7786641
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-cyanobenzoate
CID 2592617

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-benzylbenzoate?
The IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-benzylbenzoate (CID 7382445) is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-benzylbenzoate.
What is the SMILES notation for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-benzylbenzoate?
The canonical SMILES for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-benzylbenzoate is O=C(OCC(=O)N1CCc2ccccc2C1)c1ccccc1Cc1ccccc1.
What is the InChIKey of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-benzylbenzoate?
The InChIKey is PPOHVHNARIRTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO3/c27-24(26-15-14-20-10-4-5-12-22(20)17-26)18-29-25(28)23-13-7-6-11-21(23)16-19-8-2-1-3-9-19/h1-13H,14-18H2.
What are the key properties of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-benzylbenzoate?
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-benzylbenzoate has a molecular weight of 385.46 g/mol, XLogP of 4.02, 5 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] 2-benzylbenzoate is sourced from PubChem (CID 7382445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).