ethyl 4-[4-bromo-3-hydroxy-6-(3-methylphenyl)-2-pyridinyl]-4-oxobutanoate

C18H18BrNO4 — CID 162742426

IUPACethyl 4-[4-bromo-3-hydroxy-6-(3-methylphenyl)-2-pyridinyl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1nc(-c2cccc(C)c2)cc(Br)c1O
InChIInChI=1S/C18H18BrNO4/c1-3-24-16(22)8-7-15(21)17-18(23)13(19)10-14(20-17)12-6-4-5-11(2)9-12/h4-6,9-10,23H,3,7-8H2,1-2H3
InChIKeyPUEDXPOTDFHTRT-UHFFFAOYSA-N
MW392.25 g/mol
LogP4.05
Rot. Bonds6

About ethyl 4-[4-bromo-3-hydroxy-6-(3-methylphenyl)-2-pyridinyl]-4-oxobutanoate

ethyl 4-[4-bromo-3-hydroxy-6-(3-methylphenyl)-2-pyridinyl]-4-oxobutanoate (PubChem CID 162742426) has the molecular formula C18H18BrNO4 and a molecular weight of 392.25 g/mol. Its IUPAC name is ethyl 4-[4-bromo-3-hydroxy-6-(3-methylphenyl)-2-pyridinyl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-bromo-3-hydroxy-6-(3-methylphenyl)-2-pyridinyl]-4-oxobutanoate
PubChem CID162742426
Molecular FormulaC18H18BrNO4
Molecular Weight392.25 g/mol
Exact Mass391.04
IUPAC Nameethyl 4-[4-bromo-3-hydroxy-6-(3-methylphenyl)-2-pyridinyl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1nc(-c2cccc(C)c2)cc(Br)c1O
InChIInChI=1S/C18H18BrNO4/c1-3-24-16(22)8-7-15(21)17-18(23)13(19)10-14(20-17)12-6-4-5-11(2)9-12/h4-6,9-10,23H,3,7-8H2,1-2H3
InChIKeyPUEDXPOTDFHTRT-UHFFFAOYSA-N
XLogP4.05
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[4-bromo-3-hydroxy-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-4-oxobutanoate
CID 162742730
ethyl 4-[4-bromo-3-hydroxy-6-[(4-phenylphenyl)methyl]-2-pyridinyl]-4-oxobutanoate
CID 162742952
ethyl 4-[4-cyano-3-hydroxy-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-4-oxobutanoate
CID 162742976
ethyl 4-(4-bromo-6-cyclohexyl-3-hydroxy-2-pyridinyl)-4-oxobutanoate
CID 162742982
ethyl 4-[4-bromo-6-[(2-chlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162743032
ethyl 4-[3-hydroxy-6-[(3-methylphenyl)methyl]-2-pyridinyl]-4-oxobutanoate
CID 162742936
ethyl 4-[4-bromo-6-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162742567
ethyl 4-[4-bromo-8-(3-chlorophenyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoate
CID 167492159
ethyl 4-[3-bromo-5-(3-chlorophenyl)-2-hydroxyphenyl]-4-oxobutanoate
CID 162742764
ethyl 4-[4-bromo-3-hydroxy-8-(4-methoxyphenyl)quinolin-2-yl]-4-oxobutanoate
CID 167492052
1-O-ethyl 4-O-(3-methylphenyl) butanedioate
CID 91702415
ethyl 4-[6-(2-chloro-4-methylphenyl)-4-cyano-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162743055

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-bromo-3-hydroxy-6-(3-methylphenyl)-2-pyridinyl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[4-bromo-3-hydroxy-6-(3-methylphenyl)-2-pyridinyl]-4-oxobutanoate (CID 162742426) is ethyl 4-[4-bromo-3-hydroxy-6-(3-methylphenyl)-2-pyridinyl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-bromo-3-hydroxy-6-(3-methylphenyl)-2-pyridinyl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[4-bromo-3-hydroxy-6-(3-methylphenyl)-2-pyridinyl]-4-oxobutanoate is CCOC(=O)CCC(=O)c1nc(-c2cccc(C)c2)cc(Br)c1O.
What is the InChIKey of ethyl 4-[4-bromo-3-hydroxy-6-(3-methylphenyl)-2-pyridinyl]-4-oxobutanoate?
The InChIKey is PUEDXPOTDFHTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO4/c1-3-24-16(22)8-7-15(21)17-18(23)13(19)10-14(20-17)12-6-4-5-11(2)9-12/h4-6,9-10,23H,3,7-8H2,1-2H3.
What are the key properties of ethyl 4-[4-bromo-3-hydroxy-6-(3-methylphenyl)-2-pyridinyl]-4-oxobutanoate?
ethyl 4-[4-bromo-3-hydroxy-6-(3-methylphenyl)-2-pyridinyl]-4-oxobutanoate has a molecular weight of 392.25 g/mol, XLogP of 4.05, 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-3-hydroxy-6-(3-methylphenyl)-2-pyridinyl]-4-oxobutanoate is sourced from PubChem (CID 162742426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).