[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-cyanobenzoate

C19H16N2O3 — CID 2626256

IUPAC[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-cyanobenzoate
SMILESN#Cc1cccc(C(=O)OCC(=O)N2CCCc3ccccc32)c1
InChIInChI=1S/C19H16N2O3/c20-12-14-5-3-7-16(11-14)19(23)24-13-18(22)21-10-4-8-15-6-1-2-9-17(15)21/h1-3,5-7,9,11H,4,8,10,13H2
InChIKeyIUMJZTWYBYNJTP-UHFFFAOYSA-N
MW320.35 g/mol
LogP2.69
Rot. Bonds3

About [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-cyanobenzoate

[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-cyanobenzoate (PubChem CID 2626256) has the molecular formula C19H16N2O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-cyanobenzoate.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-cyanobenzoate
PubChem CID2626256
Molecular FormulaC19H16N2O3
Molecular Weight320.35 g/mol
Exact Mass320.12
IUPAC Name[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-cyanobenzoate
SMILESN#Cc1cccc(C(=O)OCC(=O)N2CCCc3ccccc32)c1
InChIInChI=1S/C19H16N2O3/c20-12-14-5-3-7-16(11-14)19(23)24-13-18(22)21-10-4-8-15-6-1-2-9-17(15)21/h1-3,5-7,9,11H,4,8,10,13H2
InChIKeyIUMJZTWYBYNJTP-UHFFFAOYSA-N
XLogP2.69
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-Oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl) benzoate
CID 2786128
[2-(N-methylanilino)-2-oxoethyl] 3,4-dimethylbenzoate
CID 2335983
[2-(N-methylanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2336020
2-[Methyl(phenyl)amino]-2-oxoethyl 2-methylbenzoate
CID 2336314
[2-(N-methylanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 2336315
[2-(2-Cyanoanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2371113
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 2417566
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2481637
[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 4034846
Acetic acid 1-benzoyl-2,6-dimethyl-1,2,3,4-tetrahydro-quinolin-4-yl ester
CID 645583
VU0364289
CID 46865097
2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl benzoate
CID 1088631

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-cyanobenzoate?
The IUPAC name of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-cyanobenzoate (CID 2626256) is [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-cyanobenzoate.
What is the SMILES notation for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-cyanobenzoate?
The canonical SMILES for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-cyanobenzoate is N#Cc1cccc(C(=O)OCC(=O)N2CCCc3ccccc32)c1.
What is the InChIKey of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-cyanobenzoate?
The InChIKey is IUMJZTWYBYNJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3/c20-12-14-5-3-7-16(11-14)19(23)24-13-18(22)21-10-4-8-15-6-1-2-9-17(15)21/h1-3,5-7,9,11H,4,8,10,13H2.
What are the key properties of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-cyanobenzoate?
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-cyanobenzoate has a molecular weight of 320.35 g/mol, XLogP of 2.69, 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-2H-quinolin-1-yl)-2-oxoethyl] 3-cyanobenzoate is sourced from PubChem (CID 2626256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).