ethyl 4-[3-bromo-2-hydroxy-5-(2-phenylethyl)phenyl]-4-oxobutanoate

C20H21BrO4 — CID 162742853

IUPACethyl 4-[3-bromo-2-hydroxy-5-(2-phenylethyl)phenyl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1cc(CCc2ccccc2)cc(Br)c1O
InChIInChI=1S/C20H21BrO4/c1-2-25-19(23)11-10-18(22)16-12-15(13-17(21)20(16)24)9-8-14-6-4-3-5-7-14/h3-7,12-13,24H,2,8-11H2,1H3
InChIKeyOQIICJXDXLYEQJ-UHFFFAOYSA-N
MW405.29 g/mol
LogP4.47
Rot. Bonds8

About ethyl 4-[3-bromo-2-hydroxy-5-(2-phenylethyl)phenyl]-4-oxobutanoate

ethyl 4-[3-bromo-2-hydroxy-5-(2-phenylethyl)phenyl]-4-oxobutanoate (PubChem CID 162742853) has the molecular formula C20H21BrO4 and a molecular weight of 405.29 g/mol. Its IUPAC name is ethyl 4-[3-bromo-2-hydroxy-5-(2-phenylethyl)phenyl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[3-bromo-2-hydroxy-5-(2-phenylethyl)phenyl]-4-oxobutanoate
PubChem CID162742853
Molecular FormulaC20H21BrO4
Molecular Weight405.29 g/mol
Exact Mass404.06
IUPAC Nameethyl 4-[3-bromo-2-hydroxy-5-(2-phenylethyl)phenyl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1cc(CCc2ccccc2)cc(Br)c1O
InChIInChI=1S/C20H21BrO4/c1-2-25-19(23)11-10-18(22)16-12-15(13-17(21)20(16)24)9-8-14-6-4-3-5-7-14/h3-7,12-13,24H,2,8-11H2,1H3
InChIKeyOQIICJXDXLYEQJ-UHFFFAOYSA-N
XLogP4.47
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[3-bromo-2-hydroxy-5-(2-phenylethyl)phenyl]-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-[3-bromo-5-(3-chlorophenyl)-2-hydroxyphenyl]-4-oxobutanoate
CID 162742764
ethyl 4-[4-bromo-3-hydroxy-6-(2-phenylethyl)quinolin-2-yl]-4-oxobutanoate
CID 167492026
3-amino-1-(3-bromo-5-ethyl-2-hydroxyphenyl)propan-1-one
CID 117432660
1-(3-bromo-2-hydroxy-5-nonylphenyl)-2-phenylethanone
CID 21430134
ethyl 4-(2-bromo-4-methoxyphenyl)-4-oxobutanoate
CID 57424263
ethyl 4-(2-methylphenyl)-4-oxobutanoate
CID 24727317
ethyl 4-[4-bromo-3-hydroxy-6-[(4-phenylphenyl)methyl]-2-pyridinyl]-4-oxobutanoate
CID 162742952
ethyl 4-(2-chlorophenyl)-4-oxobutanoate
CID 24727758
ethyl 4-[5-(4-methylphenoxy)-2-phenylmethoxyphenyl]-4-oxobutanoate
CID 162742859
ethyl 3-phenylpropanoate;propanal
CID 90891703
ethyl 4-(7-benzyl-4-bromo-3-hydroxyquinolin-2-yl)-4-oxobutanoate
CID 167491954
ethyl 4-[5-(2-chlorophenoxy)-2-phenylmethoxyphenyl]-4-oxobutanoate
CID 162742813

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-bromo-2-hydroxy-5-(2-phenylethyl)phenyl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[3-bromo-2-hydroxy-5-(2-phenylethyl)phenyl]-4-oxobutanoate (CID 162742853) is ethyl 4-[3-bromo-2-hydroxy-5-(2-phenylethyl)phenyl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[3-bromo-2-hydroxy-5-(2-phenylethyl)phenyl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[3-bromo-2-hydroxy-5-(2-phenylethyl)phenyl]-4-oxobutanoate is CCOC(=O)CCC(=O)c1cc(CCc2ccccc2)cc(Br)c1O.
What is the InChIKey of ethyl 4-[3-bromo-2-hydroxy-5-(2-phenylethyl)phenyl]-4-oxobutanoate?
The InChIKey is OQIICJXDXLYEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrO4/c1-2-25-19(23)11-10-18(22)16-12-15(13-17(21)20(16)24)9-8-14-6-4-3-5-7-14/h3-7,12-13,24H,2,8-11H2,1H3.
What are the key properties of ethyl 4-[3-bromo-2-hydroxy-5-(2-phenylethyl)phenyl]-4-oxobutanoate?
ethyl 4-[3-bromo-2-hydroxy-5-(2-phenylethyl)phenyl]-4-oxobutanoate has a molecular weight of 405.29 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-bromo-2-hydroxy-5-(2-phenylethyl)phenyl]-4-oxobutanoate is sourced from PubChem (CID 162742853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).