ethyl 4-[3-bromo-5-(3-chlorophenyl)-2-hydroxyphenyl]-4-oxobutanoate

C18H16BrClO4 — CID 162742764

IUPACethyl 4-[3-bromo-5-(3-chlorophenyl)-2-hydroxyphenyl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1cc(-c2cccc(Cl)c2)cc(Br)c1O
InChIInChI=1S/C18H16BrClO4/c1-2-24-17(22)7-6-16(21)14-9-12(10-15(19)18(14)23)11-4-3-5-13(20)8-11/h3-5,8-10,23H,2,6-7H2,1H3
InChIKeyTYLACJFVSBYPCM-UHFFFAOYSA-N
MW411.68 g/mol
LogP5.00
Rot. Bonds6

About ethyl 4-[3-bromo-5-(3-chlorophenyl)-2-hydroxyphenyl]-4-oxobutanoate

ethyl 4-[3-bromo-5-(3-chlorophenyl)-2-hydroxyphenyl]-4-oxobutanoate (PubChem CID 162742764) has the molecular formula C18H16BrClO4 and a molecular weight of 411.68 g/mol. Its IUPAC name is ethyl 4-[3-bromo-5-(3-chlorophenyl)-2-hydroxyphenyl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[3-bromo-5-(3-chlorophenyl)-2-hydroxyphenyl]-4-oxobutanoate
PubChem CID162742764
Molecular FormulaC18H16BrClO4
Molecular Weight411.68 g/mol
Exact Mass409.99
IUPAC Nameethyl 4-[3-bromo-5-(3-chlorophenyl)-2-hydroxyphenyl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1cc(-c2cccc(Cl)c2)cc(Br)c1O
InChIInChI=1S/C18H16BrClO4/c1-2-24-17(22)7-6-16(21)14-9-12(10-15(19)18(14)23)11-4-3-5-13(20)8-11/h3-5,8-10,23H,2,6-7H2,1H3
InChIKeyTYLACJFVSBYPCM-UHFFFAOYSA-N
XLogP5.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.68
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[3-bromo-2-hydroxy-5-(2-phenylethyl)phenyl]-4-oxobutanoate
CID 162742853
ethyl 4-[5-(3-chlorophenoxy)-2-hydroxyphenyl]-4-oxobutanoate
CID 162742556
ethyl 4-[7-(3-chlorophenyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoate
CID 167492046
ethyl 4-[4-bromo-8-(3-chlorophenyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoate
CID 167492159
ethyl 4-(4-chloro-2-methylphenyl)-4-oxobutanoate
CID 24727740
ethyl 4-[4-bromo-3-hydroxy-6-(3-methylphenyl)-2-pyridinyl]-4-oxobutanoate
CID 162742426
ethyl 4-(2-chlorophenyl)-4-oxobutanoate
CID 24727758
ethyl 2-[4-(3-chlorophenyl)phenyl]acetate
CID 131887311
ethyl 4-(2-bromo-4-methoxyphenyl)-4-oxobutanoate
CID 57424263
ethyl 4-[4-bromo-3-hydroxy-6-[(4-phenylphenyl)methyl]-2-pyridinyl]-4-oxobutanoate
CID 162742952
ethyl 5-(3-amino-5-chloro-2-hydroxyphenyl)-5-oxopentanoate
CID 70554812
ethyl 4-[4-bromo-6-[(2-chlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162743032

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-bromo-5-(3-chlorophenyl)-2-hydroxyphenyl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[3-bromo-5-(3-chlorophenyl)-2-hydroxyphenyl]-4-oxobutanoate (CID 162742764) is ethyl 4-[3-bromo-5-(3-chlorophenyl)-2-hydroxyphenyl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[3-bromo-5-(3-chlorophenyl)-2-hydroxyphenyl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[3-bromo-5-(3-chlorophenyl)-2-hydroxyphenyl]-4-oxobutanoate is CCOC(=O)CCC(=O)c1cc(-c2cccc(Cl)c2)cc(Br)c1O.
What is the InChIKey of ethyl 4-[3-bromo-5-(3-chlorophenyl)-2-hydroxyphenyl]-4-oxobutanoate?
The InChIKey is TYLACJFVSBYPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrClO4/c1-2-24-17(22)7-6-16(21)14-9-12(10-15(19)18(14)23)11-4-3-5-13(20)8-11/h3-5,8-10,23H,2,6-7H2,1H3.
What are the key properties of ethyl 4-[3-bromo-5-(3-chlorophenyl)-2-hydroxyphenyl]-4-oxobutanoate?
ethyl 4-[3-bromo-5-(3-chlorophenyl)-2-hydroxyphenyl]-4-oxobutanoate has a molecular weight of 411.68 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-bromo-5-(3-chlorophenyl)-2-hydroxyphenyl]-4-oxobutanoate is sourced from PubChem (CID 162742764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).