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

C24H22BrNO4 — CID 162742952

IUPACethyl 4-[4-bromo-3-hydroxy-6-[(4-phenylphenyl)methyl]-2-pyridinyl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1nc(Cc2ccc(-c3ccccc3)cc2)cc(Br)c1O
InChIInChI=1S/C24H22BrNO4/c1-2-30-22(28)13-12-21(27)23-24(29)20(25)15-19(26-23)14-16-8-10-18(11-9-16)17-6-4-3-5-7-17/h3-11,15,29H,2,12-14H2,1H3
InChIKeyQSXUGDLLGWUHFG-UHFFFAOYSA-N
MW468.35 g/mol
LogP5.33
Rot. Bonds8

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

ethyl 4-[4-bromo-3-hydroxy-6-[(4-phenylphenyl)methyl]-2-pyridinyl]-4-oxobutanoate (PubChem CID 162742952) has the molecular formula C24H22BrNO4 and a molecular weight of 468.35 g/mol. Its IUPAC name is ethyl 4-[4-bromo-3-hydroxy-6-[(4-phenylphenyl)methyl]-2-pyridinyl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-bromo-3-hydroxy-6-[(4-phenylphenyl)methyl]-2-pyridinyl]-4-oxobutanoate
PubChem CID162742952
Molecular FormulaC24H22BrNO4
Molecular Weight468.35 g/mol
Exact Mass467.07
IUPAC Nameethyl 4-[4-bromo-3-hydroxy-6-[(4-phenylphenyl)methyl]-2-pyridinyl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1nc(Cc2ccc(-c3ccccc3)cc2)cc(Br)c1O
InChIInChI=1S/C24H22BrNO4/c1-2-30-22(28)13-12-21(27)23-24(29)20(25)15-19(26-23)14-16-8-10-18(11-9-16)17-6-4-3-5-7-17/h3-11,15,29H,2,12-14H2,1H3
InChIKeyQSXUGDLLGWUHFG-UHFFFAOYSA-N
XLogP5.33
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.35
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[4-bromo-3-hydroxy-6-[(4-phenylphenyl)methyl]-2-pyridinyl]-4-oxobutanoate with MolForge

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Related Compounds

ethyl 4-[4-bromo-6-[(2-chlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162743032
ethyl 4-[4-bromo-3-hydroxy-6-(3-methylphenyl)-2-pyridinyl]-4-oxobutanoate
CID 162742426
ethyl 4-[4-bromo-6-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162742567
ethyl 4-(7-benzyl-4-bromo-3-hydroxyquinolin-2-yl)-4-oxobutanoate
CID 167491954
ethyl 4-[6-[(2-benzylphenyl)methyl]-4-cyano-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162742775
ethyl 4-[4-bromo-3-hydroxy-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-4-oxobutanoate
CID 162742730
ethyl 4-[4-bromo-3-hydroxy-6-(2-phenylethyl)quinolin-2-yl]-4-oxobutanoate
CID 167492026
ethyl 4-[3-hydroxy-6-[(3-methylphenyl)methyl]-2-pyridinyl]-4-oxobutanoate
CID 162742936
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-6-cyclohexyl-3-hydroxy-2-pyridinyl)-4-oxobutanoate
CID 162742982
ethyl 4-[4-bromo-8-(3-chlorophenyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoate
CID 167492159

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-bromo-3-hydroxy-6-[(4-phenylphenyl)methyl]-2-pyridinyl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[4-bromo-3-hydroxy-6-[(4-phenylphenyl)methyl]-2-pyridinyl]-4-oxobutanoate (CID 162742952) is ethyl 4-[4-bromo-3-hydroxy-6-[(4-phenylphenyl)methyl]-2-pyridinyl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-bromo-3-hydroxy-6-[(4-phenylphenyl)methyl]-2-pyridinyl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[4-bromo-3-hydroxy-6-[(4-phenylphenyl)methyl]-2-pyridinyl]-4-oxobutanoate is CCOC(=O)CCC(=O)c1nc(Cc2ccc(-c3ccccc3)cc2)cc(Br)c1O.
What is the InChIKey of ethyl 4-[4-bromo-3-hydroxy-6-[(4-phenylphenyl)methyl]-2-pyridinyl]-4-oxobutanoate?
The InChIKey is QSXUGDLLGWUHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrNO4/c1-2-30-22(28)13-12-21(27)23-24(29)20(25)15-19(26-23)14-16-8-10-18(11-9-16)17-6-4-3-5-7-17/h3-11,15,29H,2,12-14H2,1H3.
What are the key properties of ethyl 4-[4-bromo-3-hydroxy-6-[(4-phenylphenyl)methyl]-2-pyridinyl]-4-oxobutanoate?
ethyl 4-[4-bromo-3-hydroxy-6-[(4-phenylphenyl)methyl]-2-pyridinyl]-4-oxobutanoate has a molecular weight of 468.35 g/mol, XLogP of 5.33, 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-[(4-phenylphenyl)methyl]-2-pyridinyl]-4-oxobutanoate is sourced from PubChem (CID 162742952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).