(1-methoxy-1-oxopropan-2-yl) 2-(4-bromophenyl)quinoline-4-carboxylate

C20H16BrNO4 — CID 16568800

IUPAC(1-methoxy-1-oxopropan-2-yl) 2-(4-bromophenyl)quinoline-4-carboxylate
SMILESCOC(=O)C(C)OC(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12
InChIInChI=1S/C20H16BrNO4/c1-12(19(23)25-2)26-20(24)16-11-18(13-7-9-14(21)10-8-13)22-17-6-4-3-5-15(16)17/h3-12H,1-2H3
InChIKeyDYTDFZZYBOTHNT-UHFFFAOYSA-N
MW414.26 g/mol
LogP4.38
Rot. Bonds4

About (1-methoxy-1-oxopropan-2-yl) 2-(4-bromophenyl)quinoline-4-carboxylate

(1-methoxy-1-oxopropan-2-yl) 2-(4-bromophenyl)quinoline-4-carboxylate (PubChem CID 16568800) has the molecular formula C20H16BrNO4 and a molecular weight of 414.26 g/mol. Its IUPAC name is (1-methoxy-1-oxopropan-2-yl) 2-(4-bromophenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name(1-methoxy-1-oxopropan-2-yl) 2-(4-bromophenyl)quinoline-4-carboxylate
PubChem CID16568800
Molecular FormulaC20H16BrNO4
Molecular Weight414.26 g/mol
Exact Mass413.03
IUPAC Name(1-methoxy-1-oxopropan-2-yl) 2-(4-bromophenyl)quinoline-4-carboxylate
SMILESCOC(=O)C(C)OC(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12
InChIInChI=1S/C20H16BrNO4/c1-12(19(23)25-2)26-20(24)16-11-18(13-7-9-14(21)10-8-13)22-17-6-4-3-5-15(16)17/h3-12H,1-2H3
InChIKeyDYTDFZZYBOTHNT-UHFFFAOYSA-N
XLogP4.38
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.26
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(4-bromophenyl)quinoline-4-carboxylate
CID 874713
[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)quinoline-4-carboxylate
CID 135766643
[(2R)-1-oxo-1-phenylpropan-2-yl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 1217833
(1-methoxy-1-oxopropan-2-yl) 2-thiophen-2-ylquinoline-4-carboxylate
CID 42915242
[(2R)-1-anilino-1-oxopropan-2-yl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 7825067
[(2R)-1-amino-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 7417732
[1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-2-(4-bromophenyl)quinoline-4-carboxylate
CID 5134628
[1-(carbamoylamino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)quinoline-4-carboxylate
CID 16522008
(2,6-dimethoxyphenyl) 2-(4-bromophenyl)quinoline-4-carboxylate
CID 2382181
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-phenylquinoline-4-carboxylate
CID 7866906
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 7395332
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)quinoline-4-carboxylate
CID 135788920

Frequently Asked Questions

What is the IUPAC name of (1-methoxy-1-oxopropan-2-yl) 2-(4-bromophenyl)quinoline-4-carboxylate?
The IUPAC name of (1-methoxy-1-oxopropan-2-yl) 2-(4-bromophenyl)quinoline-4-carboxylate (CID 16568800) is (1-methoxy-1-oxopropan-2-yl) 2-(4-bromophenyl)quinoline-4-carboxylate.
What is the SMILES notation for (1-methoxy-1-oxopropan-2-yl) 2-(4-bromophenyl)quinoline-4-carboxylate?
The canonical SMILES for (1-methoxy-1-oxopropan-2-yl) 2-(4-bromophenyl)quinoline-4-carboxylate is COC(=O)C(C)OC(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12.
What is the InChIKey of (1-methoxy-1-oxopropan-2-yl) 2-(4-bromophenyl)quinoline-4-carboxylate?
The InChIKey is DYTDFZZYBOTHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrNO4/c1-12(19(23)25-2)26-20(24)16-11-18(13-7-9-14(21)10-8-13)22-17-6-4-3-5-15(16)17/h3-12H,1-2H3.
What are the key properties of (1-methoxy-1-oxopropan-2-yl) 2-(4-bromophenyl)quinoline-4-carboxylate?
(1-methoxy-1-oxopropan-2-yl) 2-(4-bromophenyl)quinoline-4-carboxylate has a molecular weight of 414.26 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methoxy-1-oxopropan-2-yl) 2-(4-bromophenyl)quinoline-4-carboxylate is sourced from PubChem (CID 16568800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).