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

C21H22FNO3 — CID 60541629

IUPAC[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-(4-fluorophenyl)butanoate
SMILESCC(CC(=O)OCC(=O)N1CCCc2ccccc21)c1ccc(F)cc1
InChIInChI=1S/C21H22FNO3/c1-15(16-8-10-18(22)11-9-16)13-21(25)26-14-20(24)23-12-4-6-17-5-2-3-7-19(17)23/h2-3,5,7-11,15H,4,6,12-14H2,1H3
InChIKeyJTUFRMFHERFQDJ-UHFFFAOYSA-N
MW355.41 g/mol
LogP3.84
Rot. Bonds5

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

[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-(4-fluorophenyl)butanoate (PubChem CID 60541629) has the molecular formula C21H22FNO3 and a molecular weight of 355.41 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-(4-fluorophenyl)butanoate.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-(4-fluorophenyl)butanoate
PubChem CID60541629
Molecular FormulaC21H22FNO3
Molecular Weight355.41 g/mol
Exact Mass355.16
IUPAC Name[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-(4-fluorophenyl)butanoate
SMILESCC(CC(=O)OCC(=O)N1CCCc2ccccc21)c1ccc(F)cc1
InChIInChI=1S/C21H22FNO3/c1-15(16-8-10-18(22)11-9-16)13-21(25)26-14-20(24)23-12-4-6-17-5-2-3-7-19(17)23/h2-3,5,7-11,15H,4,6,12-14H2,1H3
InChIKeyJTUFRMFHERFQDJ-UHFFFAOYSA-N
XLogP3.84
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 7842352
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132912
N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-(4-fluorophenyl)butanamide
CID 110619443
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-phenylacetate
CID 55319315
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 7767831
1-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(4-fluorophenyl)butan-1-one
CID 55960141
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]ethanone
CID 2361983
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-chloro-5-fluorobenzoate
CID 71823603
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 55312569
3-(4-aminophenyl)-1-(2,3-dihydroindol-1-yl)butan-1-one
CID 104502030
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2R)-2-(4-chlorophenoxy)propanoate
CID 8867443
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate
CID 7754876

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-(4-fluorophenyl)butanoate?
The IUPAC name of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-(4-fluorophenyl)butanoate (CID 60541629) is [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-(4-fluorophenyl)butanoate.
What is the SMILES notation for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-(4-fluorophenyl)butanoate?
The canonical SMILES for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-(4-fluorophenyl)butanoate is CC(CC(=O)OCC(=O)N1CCCc2ccccc21)c1ccc(F)cc1.
What is the InChIKey of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-(4-fluorophenyl)butanoate?
The InChIKey is JTUFRMFHERFQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO3/c1-15(16-8-10-18(22)11-9-16)13-21(25)26-14-20(24)23-12-4-6-17-5-2-3-7-19(17)23/h2-3,5,7-11,15H,4,6,12-14H2,1H3.
What are the key properties of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-(4-fluorophenyl)butanoate?
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-(4-fluorophenyl)butanoate has a molecular weight of 355.41 g/mol, XLogP of 3.84, 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-2H-quinolin-1-yl)-2-oxoethyl] 3-(4-fluorophenyl)butanoate is sourced from PubChem (CID 60541629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).