ethyl 4-(4-bromo-6-cyclohexyl-3-hydroxy-2-pyridinyl)-4-oxobutanoate

C17H22BrNO4 — CID 162742982

IUPACethyl 4-(4-bromo-6-cyclohexyl-3-hydroxy-2-pyridinyl)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1nc(C2CCCCC2)cc(Br)c1O
InChIInChI=1S/C17H22BrNO4/c1-2-23-15(21)9-8-14(20)16-17(22)12(18)10-13(19-16)11-6-4-3-5-7-11/h10-11,22H,2-9H2,1H3
InChIKeyHRHFYIDOJNPQBV-UHFFFAOYSA-N
MW384.27 g/mol
LogP4.12
Rot. Bonds6

About ethyl 4-(4-bromo-6-cyclohexyl-3-hydroxy-2-pyridinyl)-4-oxobutanoate

ethyl 4-(4-bromo-6-cyclohexyl-3-hydroxy-2-pyridinyl)-4-oxobutanoate (PubChem CID 162742982) has the molecular formula C17H22BrNO4 and a molecular weight of 384.27 g/mol. Its IUPAC name is ethyl 4-(4-bromo-6-cyclohexyl-3-hydroxy-2-pyridinyl)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(4-bromo-6-cyclohexyl-3-hydroxy-2-pyridinyl)-4-oxobutanoate
PubChem CID162742982
Molecular FormulaC17H22BrNO4
Molecular Weight384.27 g/mol
Exact Mass383.07
IUPAC Nameethyl 4-(4-bromo-6-cyclohexyl-3-hydroxy-2-pyridinyl)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1nc(C2CCCCC2)cc(Br)c1O
InChIInChI=1S/C17H22BrNO4/c1-2-23-15(21)9-8-14(20)16-17(22)12(18)10-13(19-16)11-6-4-3-5-7-11/h10-11,22H,2-9H2,1H3
InChIKeyHRHFYIDOJNPQBV-UHFFFAOYSA-N
XLogP4.12
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[4-bromo-3-hydroxy-6-(3-methylphenyl)-2-pyridinyl]-4-oxobutanoate
CID 162742426
ethyl 4-[4-bromo-3-hydroxy-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-4-oxobutanoate
CID 162742730
ethyl 4-[4-bromo-6-[(2-chlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162743032
ethyl 4-[4-bromo-3-hydroxy-6-[(4-phenylphenyl)methyl]-2-pyridinyl]-4-oxobutanoate
CID 162742952
ethyl 4-[4-bromo-6-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162742567
ethyl 4-[4-bromo-3-hydroxy-6-(2-phenylethyl)quinolin-2-yl]-4-oxobutanoate
CID 167492026
ethyl 3-(2-cyclohexyl-1,3-thiazol-4-yl)propanoate
CID 103485101
ethyl 4-(7-benzyl-4-bromo-3-hydroxyquinolin-2-yl)-4-oxobutanoate
CID 167491954
ethyl 4-[4-bromo-3-hydroxy-8-(4-methoxyphenyl)quinolin-2-yl]-4-oxobutanoate
CID 167492052
ethyl 4-(2-bromo-4-methoxyphenyl)-4-oxobutanoate
CID 57424263
ethyl 4-(3-hydroxyquinolin-2-yl)-4-oxobutanoate
CID 167491857
ethyl 4-[4-cyano-6-[(3,5-dichlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162743019

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-bromo-6-cyclohexyl-3-hydroxy-2-pyridinyl)-4-oxobutanoate?
The IUPAC name of ethyl 4-(4-bromo-6-cyclohexyl-3-hydroxy-2-pyridinyl)-4-oxobutanoate (CID 162742982) is ethyl 4-(4-bromo-6-cyclohexyl-3-hydroxy-2-pyridinyl)-4-oxobutanoate.
What is the SMILES notation for ethyl 4-(4-bromo-6-cyclohexyl-3-hydroxy-2-pyridinyl)-4-oxobutanoate?
The canonical SMILES for ethyl 4-(4-bromo-6-cyclohexyl-3-hydroxy-2-pyridinyl)-4-oxobutanoate is CCOC(=O)CCC(=O)c1nc(C2CCCCC2)cc(Br)c1O.
What is the InChIKey of ethyl 4-(4-bromo-6-cyclohexyl-3-hydroxy-2-pyridinyl)-4-oxobutanoate?
The InChIKey is HRHFYIDOJNPQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO4/c1-2-23-15(21)9-8-14(20)16-17(22)12(18)10-13(19-16)11-6-4-3-5-7-11/h10-11,22H,2-9H2,1H3.
What are the key properties of ethyl 4-(4-bromo-6-cyclohexyl-3-hydroxy-2-pyridinyl)-4-oxobutanoate?
ethyl 4-(4-bromo-6-cyclohexyl-3-hydroxy-2-pyridinyl)-4-oxobutanoate has a molecular weight of 384.27 g/mol, XLogP of 4.12, 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-6-cyclohexyl-3-hydroxy-2-pyridinyl)-4-oxobutanoate is sourced from PubChem (CID 162742982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).