ethyl 4-[6-[(2,6-dichloro-4-methylphenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate

C19H19Cl2NO4 — CID 162743053

IUPACethyl 4-[6-[(2,6-dichloro-4-methylphenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1nc(Cc2c(Cl)cc(C)cc2Cl)ccc1O
InChIInChI=1S/C19H19Cl2NO4/c1-3-26-18(25)7-6-17(24)19-16(23)5-4-12(22-19)10-13-14(20)8-11(2)9-15(13)21/h4-5,8-9,23H,3,6-7,10H2,1-2H3
InChIKeyPOJRTGGWWLAWRD-UHFFFAOYSA-N
MW396.27 g/mol
LogP4.52
Rot. Bonds7

About ethyl 4-[6-[(2,6-dichloro-4-methylphenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate

ethyl 4-[6-[(2,6-dichloro-4-methylphenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate (PubChem CID 162743053) has the molecular formula C19H19Cl2NO4 and a molecular weight of 396.27 g/mol. Its IUPAC name is ethyl 4-[6-[(2,6-dichloro-4-methylphenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[6-[(2,6-dichloro-4-methylphenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate
PubChem CID162743053
Molecular FormulaC19H19Cl2NO4
Molecular Weight396.27 g/mol
Exact Mass395.07
IUPAC Nameethyl 4-[6-[(2,6-dichloro-4-methylphenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1nc(Cc2c(Cl)cc(C)cc2Cl)ccc1O
InChIInChI=1S/C19H19Cl2NO4/c1-3-26-18(25)7-6-17(24)19-16(23)5-4-12(22-19)10-13-14(20)8-11(2)9-15(13)21/h4-5,8-9,23H,3,6-7,10H2,1-2H3
InChIKeyPOJRTGGWWLAWRD-UHFFFAOYSA-N
XLogP4.52
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.27
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[6-[(2,6-dichloro-4-methylphenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate with MolForge

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Related Compounds

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-[4-cyano-6-[(2,6-dichlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162742626
ethyl 4-[4-bromo-6-[(2-chlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162743032
ethyl 4-(3-hydroxyquinolin-2-yl)-4-oxobutanoate
CID 167491857
ethyl 4-[6-(2-fluorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162742586
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-[(4-phenylphenyl)methyl]-2-pyridinyl]-4-oxobutanoate
CID 162742952
ethyl 4-[6-(2-chloro-4-methylphenyl)-4-cyano-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162743055
ethyl 4-[7-(3-chlorophenyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoate
CID 167492046
ethyl 4-[4-cyano-6-[(3,5-dichlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162743019
ethyl 4-(2-chlorophenyl)-4-oxobutanoate
CID 24727758

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-[(2,6-dichloro-4-methylphenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[6-[(2,6-dichloro-4-methylphenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate (CID 162743053) is ethyl 4-[6-[(2,6-dichloro-4-methylphenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[6-[(2,6-dichloro-4-methylphenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[6-[(2,6-dichloro-4-methylphenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate is CCOC(=O)CCC(=O)c1nc(Cc2c(Cl)cc(C)cc2Cl)ccc1O.
What is the InChIKey of ethyl 4-[6-[(2,6-dichloro-4-methylphenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate?
The InChIKey is POJRTGGWWLAWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2NO4/c1-3-26-18(25)7-6-17(24)19-16(23)5-4-12(22-19)10-13-14(20)8-11(2)9-15(13)21/h4-5,8-9,23H,3,6-7,10H2,1-2H3.
What are the key properties of ethyl 4-[6-[(2,6-dichloro-4-methylphenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate?
ethyl 4-[6-[(2,6-dichloro-4-methylphenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate has a molecular weight of 396.27 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-[(2,6-dichloro-4-methylphenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate is sourced from PubChem (CID 162743053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).