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

C18H17NO3 — CID 2365522

IUPAC[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] benzoate
SMILESO=C(OCC(=O)N1CCc2ccccc2C1)c1ccccc1
InChIInChI=1S/C18H17NO3/c20-17(13-22-18(21)15-7-2-1-3-8-15)19-11-10-14-6-4-5-9-16(14)12-19/h1-9H,10-13H2
InChIKeyYYVVXUSBDQZEKY-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.43
Rot. Bonds3

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

[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] benzoate (PubChem CID 2365522) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] benzoate.

Molecular Properties

Compound Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] benzoate
PubChem CID2365522
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] benzoate
SMILESO=C(OCC(=O)N1CCc2ccccc2C1)c1ccccc1
InChIInChI=1S/C18H17NO3/c20-17(13-22-18(21)15-7-2-1-3-8-15)19-11-10-14-6-4-5-9-16(14)12-19/h1-9H,10-13H2
InChIKeyYYVVXUSBDQZEKY-UHFFFAOYSA-N
XLogP2.43
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-methylbenzoate
CID 2506553
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-cyanobenzoate
CID 2592617
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-nitrobenzoate
CID 2502123
[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] 3-(dimethylamino)benzoate
CID 2481637
[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] 5-fluoropyridine-3-carboxylate
CID 75512948
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-benzylbenzoate
CID 7382445
[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-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 2359177
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2588626
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] benzoate?
The IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] benzoate (CID 2365522) is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] benzoate.
What is the SMILES notation for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] benzoate?
The canonical SMILES for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] benzoate is O=C(OCC(=O)N1CCc2ccccc2C1)c1ccccc1.
What is the InChIKey of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] benzoate?
The InChIKey is YYVVXUSBDQZEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c20-17(13-22-18(21)15-7-2-1-3-8-15)19-11-10-14-6-4-5-9-16(14)12-19/h1-9H,10-13H2.
What are the key properties of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] benzoate?
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] benzoate has a molecular weight of 295.34 g/mol, XLogP of 2.43, 3 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] benzoate is sourced from PubChem (CID 2365522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).