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

C26H29NO5 — CID 12000454

IUPACbenzyl 1-benzyl-2-(1-ethoxy-1-oxobutan-2-yl)-6-oxo-2,3-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C(CC)C1CC=C(C(=O)OCc2ccccc2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C26H29NO5/c1-3-21(25(29)31-4-2)23-16-15-22(26(30)32-18-20-13-9-6-10-14-20)24(28)27(23)17-19-11-7-5-8-12-19/h5-15,21,23H,3-4,16-18H2,1-2H3
InChIKeyZNTIRTWYGVEXGT-UHFFFAOYSA-N
MW435.52 g/mol
LogP4.05
Rot. Bonds9

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

benzyl 1-benzyl-2-(1-ethoxy-1-oxobutan-2-yl)-6-oxo-2,3-dihydropyridine-5-carboxylate (PubChem CID 12000454) has the molecular formula C26H29NO5 and a molecular weight of 435.52 g/mol. Its IUPAC name is benzyl 1-benzyl-2-(1-ethoxy-1-oxobutan-2-yl)-6-oxo-2,3-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 1-benzyl-2-(1-ethoxy-1-oxobutan-2-yl)-6-oxo-2,3-dihydropyridine-5-carboxylate
PubChem CID12000454
Molecular FormulaC26H29NO5
Molecular Weight435.52 g/mol
Exact Mass435.20
IUPAC Namebenzyl 1-benzyl-2-(1-ethoxy-1-oxobutan-2-yl)-6-oxo-2,3-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C(CC)C1CC=C(C(=O)OCc2ccccc2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C26H29NO5/c1-3-21(25(29)31-4-2)23-16-15-22(26(30)32-18-20-13-9-6-10-14-20)24(28)27(23)17-19-11-7-5-8-12-19/h5-15,21,23H,3-4,16-18H2,1-2H3
InChIKeyZNTIRTWYGVEXGT-UHFFFAOYSA-N
XLogP4.05
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl 1-benzyl-2-(1-ethoxy-1-oxobutan-2-yl)-6-oxo-2,3-dihydropyridine-5-carboxylate?
The IUPAC name of benzyl 1-benzyl-2-(1-ethoxy-1-oxobutan-2-yl)-6-oxo-2,3-dihydropyridine-5-carboxylate (CID 12000454) is benzyl 1-benzyl-2-(1-ethoxy-1-oxobutan-2-yl)-6-oxo-2,3-dihydropyridine-5-carboxylate.
What is the SMILES notation for benzyl 1-benzyl-2-(1-ethoxy-1-oxobutan-2-yl)-6-oxo-2,3-dihydropyridine-5-carboxylate?
The canonical SMILES for benzyl 1-benzyl-2-(1-ethoxy-1-oxobutan-2-yl)-6-oxo-2,3-dihydropyridine-5-carboxylate is CCOC(=O)C(CC)C1CC=C(C(=O)OCc2ccccc2)C(=O)N1Cc1ccccc1.
What is the InChIKey of benzyl 1-benzyl-2-(1-ethoxy-1-oxobutan-2-yl)-6-oxo-2,3-dihydropyridine-5-carboxylate?
The InChIKey is ZNTIRTWYGVEXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO5/c1-3-21(25(29)31-4-2)23-16-15-22(26(30)32-18-20-13-9-6-10-14-20)24(28)27(23)17-19-11-7-5-8-12-19/h5-15,21,23H,3-4,16-18H2,1-2H3.
What are the key properties of benzyl 1-benzyl-2-(1-ethoxy-1-oxobutan-2-yl)-6-oxo-2,3-dihydropyridine-5-carboxylate?
benzyl 1-benzyl-2-(1-ethoxy-1-oxobutan-2-yl)-6-oxo-2,3-dihydropyridine-5-carboxylate has a molecular weight of 435.52 g/mol, XLogP of 4.05, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-benzyl-2-(1-ethoxy-1-oxobutan-2-yl)-6-oxo-2,3-dihydropyridine-5-carboxylate is sourced from PubChem (CID 12000454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).