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

C19H21NO4 — CID 162742936

IUPACethyl 4-[3-hydroxy-6-[(3-methylphenyl)methyl]-2-pyridinyl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1nc(Cc2cccc(C)c2)ccc1O
InChIInChI=1S/C19H21NO4/c1-3-24-18(23)10-9-17(22)19-16(21)8-7-15(20-19)12-14-6-4-5-13(2)11-14/h4-8,11,21H,3,9-10,12H2,1-2H3
InChIKeyHKAUJYQMLVOGEW-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.21
Rot. Bonds7

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

ethyl 4-[3-hydroxy-6-[(3-methylphenyl)methyl]-2-pyridinyl]-4-oxobutanoate (PubChem CID 162742936) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is ethyl 4-[3-hydroxy-6-[(3-methylphenyl)methyl]-2-pyridinyl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[3-hydroxy-6-[(3-methylphenyl)methyl]-2-pyridinyl]-4-oxobutanoate
PubChem CID162742936
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Nameethyl 4-[3-hydroxy-6-[(3-methylphenyl)methyl]-2-pyridinyl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1nc(Cc2cccc(C)c2)ccc1O
InChIInChI=1S/C19H21NO4/c1-3-24-18(23)10-9-17(22)19-16(21)8-7-15(20-19)12-14-6-4-5-13(2)11-14/h4-8,11,21H,3,9-10,12H2,1-2H3
InChIKeyHKAUJYQMLVOGEW-UHFFFAOYSA-N
XLogP3.21
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

ethyl 4-[6-[(3-fluorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162742849
ethyl 4-[6-[(2,6-dichloro-4-methylphenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162743053
ethyl 4-[4-bromo-3-hydroxy-6-(3-methylphenyl)-2-pyridinyl]-4-oxobutanoate
CID 162742426
ethyl 4-[4-bromo-3-hydroxy-6-[(4-phenylphenyl)methyl]-2-pyridinyl]-4-oxobutanoate
CID 162742952
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-(7-benzyl-4-bromo-3-hydroxyquinolin-2-yl)-4-oxobutanoate
CID 167491954
ethyl 4-[4-bromo-6-[(2-chlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162743032
ethyl 4-[6-[(2-benzylphenyl)methyl]-4-cyano-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162742775
ethyl 4-(5-cyano-3-hydroxyquinolin-2-yl)-4-oxobutanoate
CID 167492071
ethyl 4-[4-cyano-6-[(2,6-dichlorophenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162742626
1-O-ethyl 4-O-(3-methylphenyl) butanedioate
CID 91702415

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-hydroxy-6-[(3-methylphenyl)methyl]-2-pyridinyl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[3-hydroxy-6-[(3-methylphenyl)methyl]-2-pyridinyl]-4-oxobutanoate (CID 162742936) is ethyl 4-[3-hydroxy-6-[(3-methylphenyl)methyl]-2-pyridinyl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[3-hydroxy-6-[(3-methylphenyl)methyl]-2-pyridinyl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[3-hydroxy-6-[(3-methylphenyl)methyl]-2-pyridinyl]-4-oxobutanoate is CCOC(=O)CCC(=O)c1nc(Cc2cccc(C)c2)ccc1O.
What is the InChIKey of ethyl 4-[3-hydroxy-6-[(3-methylphenyl)methyl]-2-pyridinyl]-4-oxobutanoate?
The InChIKey is HKAUJYQMLVOGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-3-24-18(23)10-9-17(22)19-16(21)8-7-15(20-19)12-14-6-4-5-13(2)11-14/h4-8,11,21H,3,9-10,12H2,1-2H3.
What are the key properties of ethyl 4-[3-hydroxy-6-[(3-methylphenyl)methyl]-2-pyridinyl]-4-oxobutanoate?
ethyl 4-[3-hydroxy-6-[(3-methylphenyl)methyl]-2-pyridinyl]-4-oxobutanoate has a molecular weight of 327.38 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-hydroxy-6-[(3-methylphenyl)methyl]-2-pyridinyl]-4-oxobutanoate is sourced from PubChem (CID 162742936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).