ethyl 4-[3-[(3,5-diethyl-4-hydroxy-6-oxo-1H-pyridin-2-yl)methyl]phenyl]-2-ethyl-3-oxobutanoate

C24H31NO5 — CID 54680075

IUPACethyl 4-[3-[(3,5-diethyl-4-hydroxy-6-oxo-1H-pyridin-2-yl)methyl]phenyl]-2-ethyl-3-oxobutanoate
SMILESCCOC(=O)C(CC)C(=O)Cc1cccc(Cc2[nH]c(=O)c(CC)c(O)c2CC)c1
InChIInChI=1S/C24H31NO5/c1-5-17-20(25-23(28)19(7-3)22(17)27)13-15-10-9-11-16(12-15)14-21(26)18(6-2)24(29)30-8-4/h9-12,18H,5-8,13-14H2,1-4H3,(H2,25,27,28)
InChIKeyROWGTGRRFBSQAL-UHFFFAOYSA-N
MW413.51 g/mol
LogP3.50
Rot. Bonds10

About ethyl 4-[3-[(3,5-diethyl-4-hydroxy-6-oxo-1H-pyridin-2-yl)methyl]phenyl]-2-ethyl-3-oxobutanoate

ethyl 4-[3-[(3,5-diethyl-4-hydroxy-6-oxo-1H-pyridin-2-yl)methyl]phenyl]-2-ethyl-3-oxobutanoate (PubChem CID 54680075) has the molecular formula C24H31NO5 and a molecular weight of 413.51 g/mol. Its IUPAC name is ethyl 4-[3-[(3,5-diethyl-4-hydroxy-6-oxo-1H-pyridin-2-yl)methyl]phenyl]-2-ethyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[3-[(3,5-diethyl-4-hydroxy-6-oxo-1H-pyridin-2-yl)methyl]phenyl]-2-ethyl-3-oxobutanoate
PubChem CID54680075
Molecular FormulaC24H31NO5
Molecular Weight413.51 g/mol
Exact Mass413.22
IUPAC Nameethyl 4-[3-[(3,5-diethyl-4-hydroxy-6-oxo-1H-pyridin-2-yl)methyl]phenyl]-2-ethyl-3-oxobutanoate
SMILESCCOC(=O)C(CC)C(=O)Cc1cccc(Cc2[nH]c(=O)c(CC)c(O)c2CC)c1
InChIInChI=1S/C24H31NO5/c1-5-17-20(25-23(28)19(7-3)22(17)27)13-15-10-9-11-16(12-15)14-21(26)18(6-2)24(29)30-8-4/h9-12,18H,5-8,13-14H2,1-4H3,(H2,25,27,28)
InChIKeyROWGTGRRFBSQAL-UHFFFAOYSA-N
XLogP3.50
TPSA96.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 4-[3-[(3,5-diethyl-4-hydroxy-6-oxo-1H-pyridin-2-yl)methyl]phenyl]-2-ethyl-3-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Hydroxy-7-methyl-3-phenyl-5,6,7,8-tetrahydro-1H-quinolin-2-one
CID 54677000
Ethyl 4-hydroxy-2-methyl-6-oxo-5-phenyl-1,6-dihydropyridine-3-carboxylate
CID 54688712
2-butan-2-yl-5-[3-(difluoromethyl)phenyl]-6-methyl-4-oxo-1H-pyridine-3-carboxylic acid
CID 90041130
5-[3-(difluoromethyl)phenyl]-6-methyl-4-oxo-2-propan-2-yl-1H-pyridine-3-carboxylic acid
CID 90041645
2-cyclobutyl-5-[3-(difluoromethyl)phenyl]-6-methyl-4-oxo-1H-pyridine-3-carboxylic acid
CID 90041692
6-methyl-4-oxo-2-propan-2-yl-5-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxylic acid
CID 90044127
3-Benzyl-5-ethoxycarbonyl-4-hydroxy-6-methyLpyridin-2(1H)-on
CID 54705933
3-Butyl-2-hydroxy-7-phenyl-1,6,7,8-tetrahydroquinoline-4,5-dione
CID 54708977
4-Hydroxy-2-isobutyl-6-oxo-5-phenyl-1,6-dihydropyridine-3-carboxylic acid
CID 90220464
Ethyl 2-((4,4-dimethylcyclohexyl)methyl)-4-hydroxy-6-oxo-5-phenyl-1,6-dihydropyridine-3-carboxylate
CID 90220518
Ethyl 4-hydroxy-2-isobutyl-6-oxo-5-phenyl-1,6-dihydropyridine-3-carboxylate
CID 90220587
ethyl 6-methyl-2,4-dioxo-5-(3-phenylpropyl)-1H-pyridine-3-carboxylate
CID 90779558

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(3,5-diethyl-4-hydroxy-6-oxo-1H-pyridin-2-yl)methyl]phenyl]-2-ethyl-3-oxobutanoate?
The IUPAC name of ethyl 4-[3-[(3,5-diethyl-4-hydroxy-6-oxo-1H-pyridin-2-yl)methyl]phenyl]-2-ethyl-3-oxobutanoate (CID 54680075) is ethyl 4-[3-[(3,5-diethyl-4-hydroxy-6-oxo-1H-pyridin-2-yl)methyl]phenyl]-2-ethyl-3-oxobutanoate.
What is the SMILES notation for ethyl 4-[3-[(3,5-diethyl-4-hydroxy-6-oxo-1H-pyridin-2-yl)methyl]phenyl]-2-ethyl-3-oxobutanoate?
The canonical SMILES for ethyl 4-[3-[(3,5-diethyl-4-hydroxy-6-oxo-1H-pyridin-2-yl)methyl]phenyl]-2-ethyl-3-oxobutanoate is CCOC(=O)C(CC)C(=O)Cc1cccc(Cc2[nH]c(=O)c(CC)c(O)c2CC)c1.
What is the InChIKey of ethyl 4-[3-[(3,5-diethyl-4-hydroxy-6-oxo-1H-pyridin-2-yl)methyl]phenyl]-2-ethyl-3-oxobutanoate?
The InChIKey is ROWGTGRRFBSQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO5/c1-5-17-20(25-23(28)19(7-3)22(17)27)13-15-10-9-11-16(12-15)14-21(26)18(6-2)24(29)30-8-4/h9-12,18H,5-8,13-14H2,1-4H3,(H2,25,27,28).
What are the key properties of ethyl 4-[3-[(3,5-diethyl-4-hydroxy-6-oxo-1H-pyridin-2-yl)methyl]phenyl]-2-ethyl-3-oxobutanoate?
ethyl 4-[3-[(3,5-diethyl-4-hydroxy-6-oxo-1H-pyridin-2-yl)methyl]phenyl]-2-ethyl-3-oxobutanoate has a molecular weight of 413.51 g/mol, XLogP of 3.50, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(3,5-diethyl-4-hydroxy-6-oxo-1H-pyridin-2-yl)methyl]phenyl]-2-ethyl-3-oxobutanoate is sourced from PubChem (CID 54680075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).