[1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-2-(4-chlorophenyl)quinoline-4-carboxylate

C26H19BrClNO3 — CID 3836640

IUPAC[1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-2-(4-chlorophenyl)quinoline-4-carboxylate
SMILESCc1ccc(C(=O)C(C)OC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccc(Br)cc23)cc1
InChIInChI=1S/C26H19BrClNO3/c1-15-3-5-18(6-4-15)25(30)16(2)32-26(31)22-14-24(17-7-10-20(28)11-8-17)29-23-12-9-19(27)13-21(22)23/h3-14,16H,1-2H3
InChIKeyUETYAVLYHRYSNY-UHFFFAOYSA-N
MW508.80 g/mol
LogP7.05
Rot. Bonds5

About [1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-2-(4-chlorophenyl)quinoline-4-carboxylate

[1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-2-(4-chlorophenyl)quinoline-4-carboxylate (PubChem CID 3836640) has the molecular formula C26H19BrClNO3 and a molecular weight of 508.80 g/mol. Its IUPAC name is [1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-2-(4-chlorophenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-2-(4-chlorophenyl)quinoline-4-carboxylate
PubChem CID3836640
Molecular FormulaC26H19BrClNO3
Molecular Weight508.80 g/mol
Exact Mass507.02
IUPAC Name[1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-2-(4-chlorophenyl)quinoline-4-carboxylate
SMILESCc1ccc(C(=O)C(C)OC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccc(Br)cc23)cc1
InChIInChI=1S/C26H19BrClNO3/c1-15-3-5-18(6-4-15)25(30)16(2)32-26(31)22-14-24(17-7-10-20(28)11-8-17)29-23-12-9-19(27)13-21(22)23/h3-14,16H,1-2H3
InChIKeyUETYAVLYHRYSNY-UHFFFAOYSA-N
XLogP7.05
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.80
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-2-(4-bromophenyl)quinoline-4-carboxylate
CID 5134628
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate
CID 40796256
[(2R)-1-oxo-1-phenylpropan-2-yl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 1217833
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 6-chloro-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]quinoline-4-carboxylate
CID 4079372
[1-(4-methylphenyl)-1-oxopropan-2-yl] 8-chloro-2-(4-methylphenyl)quinoline-4-carboxylate
CID 3730107
[1-(4-methylphenyl)-1-oxopropan-2-yl] 7-chloro-8-methyl-2-(4-methylphenyl)quinoline-4-carboxylate
CID 3848079
propan-2-yl 6-bromo-2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 1379079
(1-oxo-1-phenylpropan-2-yl) 6-bromo-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
CID 3488245
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-6-bromoquinoline-4-carboxylate
CID 99656711
[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-hexylphenyl)-6-methylquinoline-4-carboxylate
CID 3589925
[1-(4-methylphenyl)-1-oxopropan-2-yl] 6-chloro-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
CID 5065634
(1-oxo-1-phenylpropan-2-yl) 6-bromo-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate
CID 4067443

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-2-(4-chlorophenyl)quinoline-4-carboxylate?
The IUPAC name of [1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-2-(4-chlorophenyl)quinoline-4-carboxylate (CID 3836640) is [1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-2-(4-chlorophenyl)quinoline-4-carboxylate.
What is the SMILES notation for [1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-2-(4-chlorophenyl)quinoline-4-carboxylate?
The canonical SMILES for [1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-2-(4-chlorophenyl)quinoline-4-carboxylate is Cc1ccc(C(=O)C(C)OC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccc(Br)cc23)cc1.
What is the InChIKey of [1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-2-(4-chlorophenyl)quinoline-4-carboxylate?
The InChIKey is UETYAVLYHRYSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19BrClNO3/c1-15-3-5-18(6-4-15)25(30)16(2)32-26(31)22-14-24(17-7-10-20(28)11-8-17)29-23-12-9-19(27)13-21(22)23/h3-14,16H,1-2H3.
What are the key properties of [1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-2-(4-chlorophenyl)quinoline-4-carboxylate?
[1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-2-(4-chlorophenyl)quinoline-4-carboxylate has a molecular weight of 508.80 g/mol, XLogP of 7.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-2-(4-chlorophenyl)quinoline-4-carboxylate is sourced from PubChem (CID 3836640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).