ethyl 1-benzyl-4-(1-ethoxy-1-oxobutan-2-yl)-6-oxo-2,3-dihydropyridine-5-carboxylate

C21H27NO5 — CID 25171484

IUPACethyl 1-benzyl-4-(1-ethoxy-1-oxobutan-2-yl)-6-oxo-2,3-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C(CC)C(=O)OCC)CCN(Cc2ccccc2)C1=O
InChIInChI=1S/C21H27NO5/c1-4-16(20(24)26-5-2)17-12-13-22(14-15-10-8-7-9-11-15)19(23)18(17)21(25)27-6-3/h7-11,16H,4-6,12-14H2,1-3H3
InChIKeyFAFDXJFNDXETGL-UHFFFAOYSA-N
MW373.45 g/mol
LogP2.87
Rot. Bonds8

About ethyl 1-benzyl-4-(1-ethoxy-1-oxobutan-2-yl)-6-oxo-2,3-dihydropyridine-5-carboxylate

ethyl 1-benzyl-4-(1-ethoxy-1-oxobutan-2-yl)-6-oxo-2,3-dihydropyridine-5-carboxylate (PubChem CID 25171484) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is ethyl 1-benzyl-4-(1-ethoxy-1-oxobutan-2-yl)-6-oxo-2,3-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-4-(1-ethoxy-1-oxobutan-2-yl)-6-oxo-2,3-dihydropyridine-5-carboxylate
PubChem CID25171484
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Nameethyl 1-benzyl-4-(1-ethoxy-1-oxobutan-2-yl)-6-oxo-2,3-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C(CC)C(=O)OCC)CCN(Cc2ccccc2)C1=O
InChIInChI=1S/C21H27NO5/c1-4-16(20(24)26-5-2)17-12-13-22(14-15-10-8-7-9-11-15)19(23)18(17)21(25)27-6-3/h7-11,16H,4-6,12-14H2,1-3H3
InChIKeyFAFDXJFNDXETGL-UHFFFAOYSA-N
XLogP2.87
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze ethyl 1-benzyl-4-(1-ethoxy-1-oxobutan-2-yl)-6-oxo-2,3-dihydropyridine-5-carboxylate with MolForge

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Related Compounds

Ethyl 1-benzyl-4-oxopiperidine-3-carboxylate
CID 102624
methyl 1-benzyl-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylate
CID 44825784
1-oxa-8-azaspiro(4.5)dec-3-ene-4-carboxylic acid, 3-methyl-2-oxo-8-(phenylmethyl)-, sodium salt
CID 23667540
Ethyl 1-benzyl-4-oxo-2,3-dihydropyridine-5-carboxylate
CID 44825763
Allyl 1-(4-fluorobenzoyl)-3-methyl-2-oxopiperidine-3-carboxylate
CID 53495090
Diethyl 1-benzyl-4-oxo-2,3-dihydropyridine-5,6-dicarboxylate
CID 44825764
Diethyl 2-[2-[benzyl(buta-2,3-dienyl)amino]-2-oxoethylidene]propanedioate
CID 102581724
Ethyl 1-benzoyl-3-piperidinecarboxylate
CID 3784394
1-Benzoyl-4-oxo-nipecotic acid ethyl ester
CID 11277361
Ethyl 1-benzyl-2,4-dioxopiperidine-3-carboxylate
CID 15811873
Allyl 1-benzoyl-3-methyl-2-oxopiperidine-3-carboxylate
CID 53495102
Prop-2-enyl 1-benzoyl-3-ethyl-2-oxopiperidine-3-carboxylate
CID 89317955

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-4-(1-ethoxy-1-oxobutan-2-yl)-6-oxo-2,3-dihydropyridine-5-carboxylate?
The IUPAC name of ethyl 1-benzyl-4-(1-ethoxy-1-oxobutan-2-yl)-6-oxo-2,3-dihydropyridine-5-carboxylate (CID 25171484) is ethyl 1-benzyl-4-(1-ethoxy-1-oxobutan-2-yl)-6-oxo-2,3-dihydropyridine-5-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-4-(1-ethoxy-1-oxobutan-2-yl)-6-oxo-2,3-dihydropyridine-5-carboxylate?
The canonical SMILES for ethyl 1-benzyl-4-(1-ethoxy-1-oxobutan-2-yl)-6-oxo-2,3-dihydropyridine-5-carboxylate is CCOC(=O)C1=C(C(CC)C(=O)OCC)CCN(Cc2ccccc2)C1=O.
What is the InChIKey of ethyl 1-benzyl-4-(1-ethoxy-1-oxobutan-2-yl)-6-oxo-2,3-dihydropyridine-5-carboxylate?
The InChIKey is FAFDXJFNDXETGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO5/c1-4-16(20(24)26-5-2)17-12-13-22(14-15-10-8-7-9-11-15)19(23)18(17)21(25)27-6-3/h7-11,16H,4-6,12-14H2,1-3H3.
What are the key properties of ethyl 1-benzyl-4-(1-ethoxy-1-oxobutan-2-yl)-6-oxo-2,3-dihydropyridine-5-carboxylate?
ethyl 1-benzyl-4-(1-ethoxy-1-oxobutan-2-yl)-6-oxo-2,3-dihydropyridine-5-carboxylate has a molecular weight of 373.45 g/mol, XLogP of 2.87, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-4-(1-ethoxy-1-oxobutan-2-yl)-6-oxo-2,3-dihydropyridine-5-carboxylate is sourced from PubChem (CID 25171484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).