ethyl 4-[4-bromo-8-(3-chlorophenyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoate

C21H17BrClNO4 — CID 167492159

IUPACethyl 4-[4-bromo-8-(3-chlorophenyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1nc2c(-c3cccc(Cl)c3)cccc2c(Br)c1O
InChIInChI=1S/C21H17BrClNO4/c1-2-28-17(26)10-9-16(25)20-21(27)18(22)15-8-4-7-14(19(15)24-20)12-5-3-6-13(23)11-12/h3-8,11,27H,2,9-10H2,1H3
InChIKeyDRCHZNQNUXYUQB-UHFFFAOYSA-N
MW462.73 g/mol
LogP5.55
Rot. Bonds6

About ethyl 4-[4-bromo-8-(3-chlorophenyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoate

ethyl 4-[4-bromo-8-(3-chlorophenyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoate (PubChem CID 167492159) has the molecular formula C21H17BrClNO4 and a molecular weight of 462.73 g/mol. Its IUPAC name is ethyl 4-[4-bromo-8-(3-chlorophenyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-bromo-8-(3-chlorophenyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoate
PubChem CID167492159
Molecular FormulaC21H17BrClNO4
Molecular Weight462.73 g/mol
Exact Mass461.00
IUPAC Nameethyl 4-[4-bromo-8-(3-chlorophenyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1nc2c(-c3cccc(Cl)c3)cccc2c(Br)c1O
InChIInChI=1S/C21H17BrClNO4/c1-2-28-17(26)10-9-16(25)20-21(27)18(22)15-8-4-7-14(19(15)24-20)12-5-3-6-13(23)11-12/h3-8,11,27H,2,9-10H2,1H3
InChIKeyDRCHZNQNUXYUQB-UHFFFAOYSA-N
XLogP5.55
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.73
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[4-bromo-8-(3-chlorophenyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoate 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

ethyl 4-[4-bromo-3-hydroxy-8-(4-methoxyphenyl)quinolin-2-yl]-4-oxobutanoate
CID 167492052
ethyl 4-[4-cyano-3-hydroxy-8-(3-methoxyphenyl)quinolin-2-yl]-4-oxobutanoate
CID 167491759
ethyl 4-[7-(3-chlorophenyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoate
CID 167492046
ethyl 4-[3-bromo-5-(3-chlorophenyl)-2-hydroxyphenyl]-4-oxobutanoate
CID 162742764
ethyl 4-[4-bromo-3-hydroxy-6-(3-methylphenyl)-2-pyridinyl]-4-oxobutanoate
CID 162742426
ethyl 4-[4-bromo-3-hydroxy-6-(2-phenylethyl)quinolin-2-yl]-4-oxobutanoate
CID 167492026
ethyl 4-(7-benzyl-4-bromo-3-hydroxyquinolin-2-yl)-4-oxobutanoate
CID 167491954
ethyl 4-[4-bromo-3-hydroxy-6-[(4-phenylphenyl)methyl]-2-pyridinyl]-4-oxobutanoate
CID 162742952
ethyl 4-[4-bromo-6-[(2-chlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162743032
ethyl 4-(3-chlorophenyl)-1-hydroxynaphthalene-2-carboxylate
CID 101498227
ethyl 4-[3-hydroxy-5-phenyl-4-(trifluoromethyl)quinolin-2-yl]-4-oxobutanoate
CID 167492070
ethyl 4-[4-bromo-6-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162742567

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-bromo-8-(3-chlorophenyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[4-bromo-8-(3-chlorophenyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoate (CID 167492159) is ethyl 4-[4-bromo-8-(3-chlorophenyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-bromo-8-(3-chlorophenyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[4-bromo-8-(3-chlorophenyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoate is CCOC(=O)CCC(=O)c1nc2c(-c3cccc(Cl)c3)cccc2c(Br)c1O.
What is the InChIKey of ethyl 4-[4-bromo-8-(3-chlorophenyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoate?
The InChIKey is DRCHZNQNUXYUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrClNO4/c1-2-28-17(26)10-9-16(25)20-21(27)18(22)15-8-4-7-14(19(15)24-20)12-5-3-6-13(23)11-12/h3-8,11,27H,2,9-10H2,1H3.
What are the key properties of ethyl 4-[4-bromo-8-(3-chlorophenyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoate?
ethyl 4-[4-bromo-8-(3-chlorophenyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoate has a molecular weight of 462.73 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-bromo-8-(3-chlorophenyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoate is sourced from PubChem (CID 167492159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).