benzyl 2-[(E)-6-ethoxy-6-oxohex-4-enyl]-4-hydroxy-3,4-dihydro-2H-pyridine-1-carboxylate

C21H27NO5 — CID 15755993

IUPACbenzyl 2-[(E)-6-ethoxy-6-oxohex-4-enyl]-4-hydroxy-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCCOC(=O)/C=C/CCCC1CC(O)C=CN1C(=O)OCc1ccccc1
InChIInChI=1S/C21H27NO5/c1-2-26-20(24)12-8-4-7-11-18-15-19(23)13-14-22(18)21(25)27-16-17-9-5-3-6-10-17/h3,5-6,8-10,12-14,18-19,23H,2,4,7,11,15-16H2,1H3/b12-8+
InChIKeyZWYFCLWXPAPTMJ-XYOKQWHBSA-N
MW373.45 g/mol
LogP3.56
Rot. Bonds8

About benzyl 2-[(E)-6-ethoxy-6-oxohex-4-enyl]-4-hydroxy-3,4-dihydro-2H-pyridine-1-carboxylate

benzyl 2-[(E)-6-ethoxy-6-oxohex-4-enyl]-4-hydroxy-3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 15755993) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is benzyl 2-[(E)-6-ethoxy-6-oxohex-4-enyl]-4-hydroxy-3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[(E)-6-ethoxy-6-oxohex-4-enyl]-4-hydroxy-3,4-dihydro-2H-pyridine-1-carboxylate
PubChem CID15755993
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Namebenzyl 2-[(E)-6-ethoxy-6-oxohex-4-enyl]-4-hydroxy-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCCOC(=O)/C=C/CCCC1CC(O)C=CN1C(=O)OCc1ccccc1
InChIInChI=1S/C21H27NO5/c1-2-26-20(24)12-8-4-7-11-18-15-19(23)13-14-22(18)21(25)27-16-17-9-5-3-6-10-17/h3,5-6,8-10,12-14,18-19,23H,2,4,7,11,15-16H2,1H3/b12-8+
InChIKeyZWYFCLWXPAPTMJ-XYOKQWHBSA-N
XLogP3.56
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(E)-6-ethoxy-6-oxohex-4-enyl]-4-hydroxy-3,4-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of benzyl 2-[(E)-6-ethoxy-6-oxohex-4-enyl]-4-hydroxy-3,4-dihydro-2H-pyridine-1-carboxylate (CID 15755993) is benzyl 2-[(E)-6-ethoxy-6-oxohex-4-enyl]-4-hydroxy-3,4-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for benzyl 2-[(E)-6-ethoxy-6-oxohex-4-enyl]-4-hydroxy-3,4-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for benzyl 2-[(E)-6-ethoxy-6-oxohex-4-enyl]-4-hydroxy-3,4-dihydro-2H-pyridine-1-carboxylate is CCOC(=O)/C=C/CCCC1CC(O)C=CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[(E)-6-ethoxy-6-oxohex-4-enyl]-4-hydroxy-3,4-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is ZWYFCLWXPAPTMJ-XYOKQWHBSA-N. The full InChI is InChI=1S/C21H27NO5/c1-2-26-20(24)12-8-4-7-11-18-15-19(23)13-14-22(18)21(25)27-16-17-9-5-3-6-10-17/h3,5-6,8-10,12-14,18-19,23H,2,4,7,11,15-16H2,1H3/b12-8+.
What are the key properties of benzyl 2-[(E)-6-ethoxy-6-oxohex-4-enyl]-4-hydroxy-3,4-dihydro-2H-pyridine-1-carboxylate?
benzyl 2-[(E)-6-ethoxy-6-oxohex-4-enyl]-4-hydroxy-3,4-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 373.45 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(E)-6-ethoxy-6-oxohex-4-enyl]-4-hydroxy-3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 15755993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).