ethyl 4-[4-bromo-3-hydroxy-6-(2-phenylethyl)quinolin-2-yl]-4-oxobutanoate

C23H22BrNO4 — CID 167492026

IUPACethyl 4-[4-bromo-3-hydroxy-6-(2-phenylethyl)quinolin-2-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1nc2ccc(CCc3ccccc3)cc2c(Br)c1O
InChIInChI=1S/C23H22BrNO4/c1-2-29-20(27)13-12-19(26)22-23(28)21(24)17-14-16(10-11-18(17)25-22)9-8-15-6-4-3-5-7-15/h3-7,10-11,14,28H,2,8-9,12-13H2,1H3
InChIKeyLOHISMJYKKHGAS-UHFFFAOYSA-N
MW456.34 g/mol
LogP5.01
Rot. Bonds8

About ethyl 4-[4-bromo-3-hydroxy-6-(2-phenylethyl)quinolin-2-yl]-4-oxobutanoate

ethyl 4-[4-bromo-3-hydroxy-6-(2-phenylethyl)quinolin-2-yl]-4-oxobutanoate (PubChem CID 167492026) has the molecular formula C23H22BrNO4 and a molecular weight of 456.34 g/mol. Its IUPAC name is ethyl 4-[4-bromo-3-hydroxy-6-(2-phenylethyl)quinolin-2-yl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-bromo-3-hydroxy-6-(2-phenylethyl)quinolin-2-yl]-4-oxobutanoate
PubChem CID167492026
Molecular FormulaC23H22BrNO4
Molecular Weight456.34 g/mol
Exact Mass455.07
IUPAC Nameethyl 4-[4-bromo-3-hydroxy-6-(2-phenylethyl)quinolin-2-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1nc2ccc(CCc3ccccc3)cc2c(Br)c1O
InChIInChI=1S/C23H22BrNO4/c1-2-29-20(27)13-12-19(26)22-23(28)21(24)17-14-16(10-11-18(17)25-22)9-8-15-6-4-3-5-7-15/h3-7,10-11,14,28H,2,8-9,12-13H2,1H3
InChIKeyLOHISMJYKKHGAS-UHFFFAOYSA-N
XLogP5.01
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.34
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[4-bromo-3-hydroxy-6-(2-phenylethyl)quinolin-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-(7-benzyl-4-bromo-3-hydroxyquinolin-2-yl)-4-oxobutanoate
CID 167491954
ethyl 4-[3-bromo-2-hydroxy-5-(2-phenylethyl)phenyl]-4-oxobutanoate
CID 162742853
ethyl 4-[4-bromo-3-hydroxy-6-[(4-phenylphenyl)methyl]-2-pyridinyl]-4-oxobutanoate
CID 162742952
ethyl 4-(3-hydroxyquinolin-2-yl)-4-oxobutanoate
CID 167491857
ethyl 4-[4-bromo-8-(3-chlorophenyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoate
CID 167492159
ethyl 4-[4-bromo-3-hydroxy-8-(4-methoxyphenyl)quinolin-2-yl]-4-oxobutanoate
CID 167492052
ethyl 4-[4-bromo-6-[(2-chlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162743032
ethyl 4-[6-[(2-benzylphenyl)methyl]-4-cyano-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162742775
ethyl 4-[4-bromo-3-hydroxy-6-(3-methylphenyl)-2-pyridinyl]-4-oxobutanoate
CID 162742426
ethyl 4-(5-cyano-3-hydroxyquinolin-2-yl)-4-oxobutanoate
CID 167492071
ethyl 4-isoquinolin-1-yl-4-oxobutanoate
CID 66324026
ethyl 4-[3-hydroxy-5-phenyl-4-(trifluoromethyl)quinolin-2-yl]-4-oxobutanoate
CID 167492070

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-bromo-3-hydroxy-6-(2-phenylethyl)quinolin-2-yl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[4-bromo-3-hydroxy-6-(2-phenylethyl)quinolin-2-yl]-4-oxobutanoate (CID 167492026) is ethyl 4-[4-bromo-3-hydroxy-6-(2-phenylethyl)quinolin-2-yl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-bromo-3-hydroxy-6-(2-phenylethyl)quinolin-2-yl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[4-bromo-3-hydroxy-6-(2-phenylethyl)quinolin-2-yl]-4-oxobutanoate is CCOC(=O)CCC(=O)c1nc2ccc(CCc3ccccc3)cc2c(Br)c1O.
What is the InChIKey of ethyl 4-[4-bromo-3-hydroxy-6-(2-phenylethyl)quinolin-2-yl]-4-oxobutanoate?
The InChIKey is LOHISMJYKKHGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrNO4/c1-2-29-20(27)13-12-19(26)22-23(28)21(24)17-14-16(10-11-18(17)25-22)9-8-15-6-4-3-5-7-15/h3-7,10-11,14,28H,2,8-9,12-13H2,1H3.
What are the key properties of ethyl 4-[4-bromo-3-hydroxy-6-(2-phenylethyl)quinolin-2-yl]-4-oxobutanoate?
ethyl 4-[4-bromo-3-hydroxy-6-(2-phenylethyl)quinolin-2-yl]-4-oxobutanoate has a molecular weight of 456.34 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-bromo-3-hydroxy-6-(2-phenylethyl)quinolin-2-yl]-4-oxobutanoate is sourced from PubChem (CID 167492026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).