[2-(4-bromophenyl)-2-oxoethyl] 7-chloro-8-methyl-2-(4-methylphenyl)quinoline-4-carboxylate

C26H19BrClNO3 — CID 3485535

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 7-chloro-8-methyl-2-(4-methylphenyl)quinoline-4-carboxylate
SMILESCc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(Br)cc3)c3ccc(Cl)c(C)c3n2)cc1
InChIInChI=1S/C26H19BrClNO3/c1-15-3-5-17(6-4-15)23-13-21(20-11-12-22(28)16(2)25(20)29-23)26(31)32-14-24(30)18-7-9-19(27)10-8-18/h3-13H,14H2,1-2H3
InChIKeyUPKAUTVKEZIANN-UHFFFAOYSA-N
MW508.80 g/mol
LogP6.97
Rot. Bonds5

About [2-(4-bromophenyl)-2-oxoethyl] 7-chloro-8-methyl-2-(4-methylphenyl)quinoline-4-carboxylate

[2-(4-bromophenyl)-2-oxoethyl] 7-chloro-8-methyl-2-(4-methylphenyl)quinoline-4-carboxylate (PubChem CID 3485535) has the molecular formula C26H19BrClNO3 and a molecular weight of 508.80 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 7-chloro-8-methyl-2-(4-methylphenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 7-chloro-8-methyl-2-(4-methylphenyl)quinoline-4-carboxylate
PubChem CID3485535
Molecular FormulaC26H19BrClNO3
Molecular Weight508.80 g/mol
Exact Mass507.02
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 7-chloro-8-methyl-2-(4-methylphenyl)quinoline-4-carboxylate
SMILESCc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(Br)cc3)c3ccc(Cl)c(C)c3n2)cc1
InChIInChI=1S/C26H19BrClNO3/c1-15-3-5-17(6-4-15)23-13-21(20-11-12-22(28)16(2)25(20)29-23)26(31)32-14-24(30)18-7-9-19(27)10-8-18/h3-13H,14H2,1-2H3
InChIKeyUPKAUTVKEZIANN-UHFFFAOYSA-N
XLogP6.97
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 ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-(4-bromophenyl)-2-oxoethyl] 7-chloro-8-methyl-2-(4-methylphenyl)quinoline-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(3-nitrophenyl)-2-oxoethyl] 2-(4-bromophenyl)-7-chloro-8-methylquinoline-4-carboxylate
CID 4092157
[2-(4-nitrophenyl)-2-oxoethyl] 7-chloro-8-methyl-2-phenylquinoline-4-carboxylate
CID 4689787
[2-(4-methylphenyl)-2-oxoethyl] 7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate
CID 5244060
[1-(4-methylphenyl)-1-oxopropan-2-yl] 7-chloro-8-methyl-2-(4-methylphenyl)quinoline-4-carboxylate
CID 3848079
[2-(4-methylphenyl)-2-oxoethyl] 8-methyl-2-[4-(4-methylphenyl)phenyl]quinoline-4-carboxylate
CID 3741388
[2-oxo-2-(4-phenylphenyl)ethyl] 7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate
CID 5047237
[2-(4-ethylphenyl)-2-oxoethyl] 2-(4-chlorophenyl)-8-methylquinoline-4-carboxylate
CID 3724927
bis[2-(4-bromophenyl)-2-oxoethyl] 4,5-dichlorobenzene-1,2-dicarboxylate
CID 3112620
[2-(4-bromophenyl)-2-oxoethyl] 2-(4-heptylphenyl)-6-methylquinoline-4-carboxylate
CID 2063983
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 5076248
[2-(4-bromophenyl)-2-oxoethyl] 2-pyridin-4-ylquinoline-4-carboxylate
CID 23882892
[2-(4-methylphenyl)-2-oxoethyl] 8-chloro-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
CID 3651809

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 7-chloro-8-methyl-2-(4-methylphenyl)quinoline-4-carboxylate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 7-chloro-8-methyl-2-(4-methylphenyl)quinoline-4-carboxylate (CID 3485535) is [2-(4-bromophenyl)-2-oxoethyl] 7-chloro-8-methyl-2-(4-methylphenyl)quinoline-4-carboxylate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 7-chloro-8-methyl-2-(4-methylphenyl)quinoline-4-carboxylate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 7-chloro-8-methyl-2-(4-methylphenyl)quinoline-4-carboxylate is Cc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(Br)cc3)c3ccc(Cl)c(C)c3n2)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 7-chloro-8-methyl-2-(4-methylphenyl)quinoline-4-carboxylate?
The InChIKey is UPKAUTVKEZIANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19BrClNO3/c1-15-3-5-17(6-4-15)23-13-21(20-11-12-22(28)16(2)25(20)29-23)26(31)32-14-24(30)18-7-9-19(27)10-8-18/h3-13H,14H2,1-2H3.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 7-chloro-8-methyl-2-(4-methylphenyl)quinoline-4-carboxylate?
[2-(4-bromophenyl)-2-oxoethyl] 7-chloro-8-methyl-2-(4-methylphenyl)quinoline-4-carboxylate has a molecular weight of 508.80 g/mol, XLogP of 6.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] 7-chloro-8-methyl-2-(4-methylphenyl)quinoline-4-carboxylate is sourced from PubChem (CID 3485535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).