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

C18H17BrClNO4 — CID 162743032

IUPACethyl 4-[4-bromo-6-[(2-chlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1nc(Cc2ccccc2Cl)cc(Br)c1O
InChIInChI=1S/C18H17BrClNO4/c1-2-25-16(23)8-7-15(22)17-18(24)13(19)10-12(21-17)9-11-5-3-4-6-14(11)20/h3-6,10,24H,2,7-9H2,1H3
InChIKeyTZPNXQXZQSRZCP-UHFFFAOYSA-N
MW426.69 g/mol
LogP4.32
Rot. Bonds7

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

ethyl 4-[4-bromo-6-[(2-chlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate (PubChem CID 162743032) has the molecular formula C18H17BrClNO4 and a molecular weight of 426.69 g/mol. Its IUPAC name is ethyl 4-[4-bromo-6-[(2-chlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-bromo-6-[(2-chlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate
PubChem CID162743032
Molecular FormulaC18H17BrClNO4
Molecular Weight426.69 g/mol
Exact Mass425.00
IUPAC Nameethyl 4-[4-bromo-6-[(2-chlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1nc(Cc2ccccc2Cl)cc(Br)c1O
InChIInChI=1S/C18H17BrClNO4/c1-2-25-16(23)8-7-15(22)17-18(24)13(19)10-12(21-17)9-11-5-3-4-6-14(11)20/h3-6,10,24H,2,7-9H2,1H3
InChIKeyTZPNXQXZQSRZCP-UHFFFAOYSA-N
XLogP4.32
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.69
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

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-[6-[(2-benzylphenyl)methyl]-4-cyano-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162742775
ethyl 4-[4-cyano-6-[(2,6-dichlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162742626
ethyl 4-[4-bromo-3-hydroxy-6-(3-methylphenyl)-2-pyridinyl]-4-oxobutanoate
CID 162742426
ethyl 4-[6-[(2,6-dichloro-4-methylphenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162743053
ethyl 4-(4-bromo-6-cyclohexyl-3-hydroxy-2-pyridinyl)-4-oxobutanoate
CID 162742982
ethyl 4-[4-bromo-3-hydroxy-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-4-oxobutanoate
CID 162742730
ethyl 4-(2-chlorophenyl)-4-oxobutanoate
CID 24727758
ethyl 3-[2-[(2-chlorophenyl)methyl]-1,3-thiazol-4-yl]propanoate
CID 103485381
ethyl 4-(7-benzyl-4-bromo-3-hydroxyquinolin-2-yl)-4-oxobutanoate
CID 167491954
ethyl 4-[3-hydroxy-6-[(3-methylphenyl)methyl]-2-pyridinyl]-4-oxobutanoate
CID 162742936

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-bromo-6-[(2-chlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[4-bromo-6-[(2-chlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate (CID 162743032) is ethyl 4-[4-bromo-6-[(2-chlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-bromo-6-[(2-chlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[4-bromo-6-[(2-chlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate is CCOC(=O)CCC(=O)c1nc(Cc2ccccc2Cl)cc(Br)c1O.
What is the InChIKey of ethyl 4-[4-bromo-6-[(2-chlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate?
The InChIKey is TZPNXQXZQSRZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrClNO4/c1-2-25-16(23)8-7-15(22)17-18(24)13(19)10-12(21-17)9-11-5-3-4-6-14(11)20/h3-6,10,24H,2,7-9H2,1H3.
What are the key properties of ethyl 4-[4-bromo-6-[(2-chlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate?
ethyl 4-[4-bromo-6-[(2-chlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate has a molecular weight of 426.69 g/mol, XLogP of 4.32, 7 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-[(2-chlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate is sourced from PubChem (CID 162743032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).