ethyl 4-(7-benzyl-4-bromo-3-hydroxyquinolin-2-yl)-4-oxobutanoate

C22H20BrNO4 — CID 167491954

IUPACethyl 4-(7-benzyl-4-bromo-3-hydroxyquinolin-2-yl)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1nc2cc(Cc3ccccc3)ccc2c(Br)c1O
InChIInChI=1S/C22H20BrNO4/c1-2-28-19(26)11-10-18(25)21-22(27)20(23)16-9-8-15(13-17(16)24-21)12-14-6-4-3-5-7-14/h3-9,13,27H,2,10-12H2,1H3
InChIKeyXELDWMCHEMEFOQ-UHFFFAOYSA-N
MW442.31 g/mol
LogP4.82
Rot. Bonds7

About ethyl 4-(7-benzyl-4-bromo-3-hydroxyquinolin-2-yl)-4-oxobutanoate

ethyl 4-(7-benzyl-4-bromo-3-hydroxyquinolin-2-yl)-4-oxobutanoate (PubChem CID 167491954) has the molecular formula C22H20BrNO4 and a molecular weight of 442.31 g/mol. Its IUPAC name is ethyl 4-(7-benzyl-4-bromo-3-hydroxyquinolin-2-yl)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(7-benzyl-4-bromo-3-hydroxyquinolin-2-yl)-4-oxobutanoate
PubChem CID167491954
Molecular FormulaC22H20BrNO4
Molecular Weight442.31 g/mol
Exact Mass441.06
IUPAC Nameethyl 4-(7-benzyl-4-bromo-3-hydroxyquinolin-2-yl)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1nc2cc(Cc3ccccc3)ccc2c(Br)c1O
InChIInChI=1S/C22H20BrNO4/c1-2-28-19(26)11-10-18(25)21-22(27)20(23)16-9-8-15(13-17(16)24-21)12-14-6-4-3-5-7-14/h3-9,13,27H,2,10-12H2,1H3
InChIKeyXELDWMCHEMEFOQ-UHFFFAOYSA-N
XLogP4.82
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.31
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[4-bromo-3-hydroxy-6-(2-phenylethyl)quinolin-2-yl]-4-oxobutanoate
CID 167492026
ethyl 4-[4-bromo-3-hydroxy-6-[(4-phenylphenyl)methyl]-2-pyridinyl]-4-oxobutanoate
CID 162742952
4-(7-benzyl-4-cyano-3-hydroxyquinolin-2-yl)-4-oxobutanoic acid
CID 167491962
ethyl 4-(3-hydroxyquinolin-2-yl)-4-oxobutanoate
CID 167491857
ethyl 4-[6-[(2-benzylphenyl)methyl]-4-cyano-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162742775
ethyl 4-[4-bromo-8-(3-chlorophenyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoate
CID 167492159
ethyl 4-[3-hydroxy-6-[(3-methylphenyl)methyl]-2-pyridinyl]-4-oxobutanoate
CID 162742936
ethyl 4-[4-bromo-6-[(2-chlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162743032
ethyl 4-[4-bromo-3-hydroxy-8-(4-methoxyphenyl)quinolin-2-yl]-4-oxobutanoate
CID 167492052
ethyl 4-[6-[(3-fluorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162742849
ethyl 4-[3-bromo-2-hydroxy-5-(2-phenylethyl)phenyl]-4-oxobutanoate
CID 162742853
ethyl 4-[4-bromo-3-hydroxy-6-(3-methylphenyl)-2-pyridinyl]-4-oxobutanoate
CID 162742426

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(7-benzyl-4-bromo-3-hydroxyquinolin-2-yl)-4-oxobutanoate?
The IUPAC name of ethyl 4-(7-benzyl-4-bromo-3-hydroxyquinolin-2-yl)-4-oxobutanoate (CID 167491954) is ethyl 4-(7-benzyl-4-bromo-3-hydroxyquinolin-2-yl)-4-oxobutanoate.
What is the SMILES notation for ethyl 4-(7-benzyl-4-bromo-3-hydroxyquinolin-2-yl)-4-oxobutanoate?
The canonical SMILES for ethyl 4-(7-benzyl-4-bromo-3-hydroxyquinolin-2-yl)-4-oxobutanoate is CCOC(=O)CCC(=O)c1nc2cc(Cc3ccccc3)ccc2c(Br)c1O.
What is the InChIKey of ethyl 4-(7-benzyl-4-bromo-3-hydroxyquinolin-2-yl)-4-oxobutanoate?
The InChIKey is XELDWMCHEMEFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrNO4/c1-2-28-19(26)11-10-18(25)21-22(27)20(23)16-9-8-15(13-17(16)24-21)12-14-6-4-3-5-7-14/h3-9,13,27H,2,10-12H2,1H3.
What are the key properties of ethyl 4-(7-benzyl-4-bromo-3-hydroxyquinolin-2-yl)-4-oxobutanoate?
ethyl 4-(7-benzyl-4-bromo-3-hydroxyquinolin-2-yl)-4-oxobutanoate has a molecular weight of 442.31 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(7-benzyl-4-bromo-3-hydroxyquinolin-2-yl)-4-oxobutanoate is sourced from PubChem (CID 167491954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).