[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate

C20H20BrNO4 — CID 7754876

IUPAC[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate
SMILESC[C@H](Oc1ccc(Br)cc1)C(=O)OCC(=O)N1CCCc2ccccc21
InChIInChI=1S/C20H20BrNO4/c1-14(26-17-10-8-16(21)9-11-17)20(24)25-13-19(23)22-12-4-6-15-5-2-3-7-18(15)22/h2-3,5,7-11,14H,4,6,12-13H2,1H3/t14-/m0/s1
InChIKeyDBAKUYGHILGWEH-AWEZNQCLSA-N
MW418.29 g/mol
LogP3.74
Rot. Bonds5

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

[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate (PubChem CID 7754876) has the molecular formula C20H20BrNO4 and a molecular weight of 418.29 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate
PubChem CID7754876
Molecular FormulaC20H20BrNO4
Molecular Weight418.29 g/mol
Exact Mass417.06
IUPAC Name[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate
SMILESC[C@H](Oc1ccc(Br)cc1)C(=O)OCC(=O)N1CCCc2ccccc21
InChIInChI=1S/C20H20BrNO4/c1-14(26-17-10-8-16(21)9-11-17)20(24)25-13-19(23)22-12-4-6-15-5-2-3-7-18(15)22/h2-3,5,7-11,14H,4,6,12-13H2,1H3/t14-/m0/s1
InChIKeyDBAKUYGHILGWEH-AWEZNQCLSA-N
XLogP3.74
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.29
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2R)-2-(4-chlorophenoxy)propanoate
CID 8867443
(2R)-2-(4-bromophenoxy)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 7376112
(2S)-2-(4-bromophenoxy)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 7376111
2-(4-bromophenoxy)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 730148
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]ethanone
CID 2361983
1-(3,4-dihydro-2H-quinolin-1-yl)-2-phenoxypropan-1-one
CID 2904377
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(3-methylbutoxy)phenoxy]ethanone
CID 4732912
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3,5-dibromo-2-hydroxybenzoate
CID 23797480
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-(4-fluorophenyl)butanoate
CID 60541629
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887079
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] benzoate
CID 2361400
3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxo-N-(4-propan-2-yloxyphenyl)propanamide
CID 108953391

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate?
The IUPAC name of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate (CID 7754876) is [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate.
What is the SMILES notation for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate?
The canonical SMILES for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate is C[C@H](Oc1ccc(Br)cc1)C(=O)OCC(=O)N1CCCc2ccccc21.
What is the InChIKey of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate?
The InChIKey is DBAKUYGHILGWEH-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H20BrNO4/c1-14(26-17-10-8-16(21)9-11-17)20(24)25-13-19(23)22-12-4-6-15-5-2-3-7-18(15)22/h2-3,5,7-11,14H,4,6,12-13H2,1H3/t14-/m0/s1.
What are the key properties of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate?
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate has a molecular weight of 418.29 g/mol, XLogP of 3.74, 5 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] (2S)-2-(4-bromophenoxy)propanoate is sourced from PubChem (CID 7754876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).