diethyl 1-[2-[(E)-2-methyl-3-oxo-3-pentoxyprop-1-enyl]phenyl]-4H-pyridine-3,5-dicarboxylate;hydrochloride

C26H34ClNO6 — CID 159919919

IUPACdiethyl 1-[2-[(E)-2-methyl-3-oxo-3-pentoxyprop-1-enyl]phenyl]-4H-pyridine-3,5-dicarboxylate;hydrochloride
SMILESCCCCCOC(=O)/C(C)=C/c1ccccc1N1C=C(C(=O)OCC)CC(C(=O)OCC)=C1.Cl
InChIInChI=1S/C26H33NO6.ClH/c1-5-8-11-14-33-24(28)19(4)15-20-12-9-10-13-23(20)27-17-21(25(29)31-6-2)16-22(18-27)26(30)32-7-3;/h9-10,12-13,15,17-18H,5-8,11,14,16H2,1-4H3;1H/b19-15+;
InChIKeyWXSLSJQWWQPVRD-QTCZRQAZSA-N
MW492.01 g/mol
LogP5.35
Rot. Bonds11

About diethyl 1-[2-[(E)-2-methyl-3-oxo-3-pentoxyprop-1-enyl]phenyl]-4H-pyridine-3,5-dicarboxylate;hydrochloride

diethyl 1-[2-[(E)-2-methyl-3-oxo-3-pentoxyprop-1-enyl]phenyl]-4H-pyridine-3,5-dicarboxylate;hydrochloride (PubChem CID 159919919) has the molecular formula C26H34ClNO6 and a molecular weight of 492.01 g/mol. Its IUPAC name is diethyl 1-[2-[(E)-2-methyl-3-oxo-3-pentoxyprop-1-enyl]phenyl]-4H-pyridine-3,5-dicarboxylate;hydrochloride.

Molecular Properties

Compound Namediethyl 1-[2-[(E)-2-methyl-3-oxo-3-pentoxyprop-1-enyl]phenyl]-4H-pyridine-3,5-dicarboxylate;hydrochloride
PubChem CID159919919
Molecular FormulaC26H34ClNO6
Molecular Weight492.01 g/mol
Exact Mass491.21
IUPAC Namediethyl 1-[2-[(E)-2-methyl-3-oxo-3-pentoxyprop-1-enyl]phenyl]-4H-pyridine-3,5-dicarboxylate;hydrochloride
SMILESCCCCCOC(=O)/C(C)=C/c1ccccc1N1C=C(C(=O)OCC)CC(C(=O)OCC)=C1.Cl
InChIInChI=1S/C26H33NO6.ClH/c1-5-8-11-14-33-24(28)19(4)15-20-12-9-10-13-23(20)27-17-21(25(29)31-6-2)16-22(18-27)26(30)32-7-3;/h9-10,12-13,15,17-18H,5-8,11,14,16H2,1-4H3;1H/b19-15+;
InChIKeyWXSLSJQWWQPVRD-QTCZRQAZSA-N
XLogP5.35
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.01
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Diethyl 1,4-diphenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 12574220
1H-1-Benzazepine-3,4-dicarboxylic acid, 1-methyl-, dimethyl ester
CID 623350
Tetramethyl 1-(2,6-dimethylphenyl)-3a,6-dihydroindole-4,5,6,7-tetracarboxylate
CID 12600470
diethyl 1-(3-fluorophenyl)-4-phenyl-4H-pyridine-3,5-dicarboxylate
CID 1215183
Diethyl 4-(4-fluorophenyl)-1-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 2233361
Methyl 5-oxo-1-[2-(trifluoromethyl)phenyl]-4,7-dihydrofuro[3,4-b]pyridine-3-carboxylate
CID 153736110
Triethyl 4-oxo-1-[2-(trifluoromethyl)phenyl]pyridine-2,3,5-tricarboxylate
CID 175190937
Dimethyl 1,4-diphenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3882042
Dimethyl 1,5-dimethyl-1h-1-benzoazepine-3,4-dicarboxylate
CID 12428509
Methyl 2-(2-methoxy-2-oxoethyl)-1,2-dihydroquinoline-3-carboxylate
CID 101473216
diethyl 4-(2-ethoxy-2-oxoethyl)-1-phenyl-4H-pyridine-3,5-dicarboxylate
CID 101517735
ethyl (E)-3-[2-[acetyl(2-cyclohexylideneethenyl)amino]phenyl]prop-2-enoate
CID 101805243

Frequently Asked Questions

What is the IUPAC name of diethyl 1-[2-[(E)-2-methyl-3-oxo-3-pentoxyprop-1-enyl]phenyl]-4H-pyridine-3,5-dicarboxylate;hydrochloride?
The IUPAC name of diethyl 1-[2-[(E)-2-methyl-3-oxo-3-pentoxyprop-1-enyl]phenyl]-4H-pyridine-3,5-dicarboxylate;hydrochloride (CID 159919919) is diethyl 1-[2-[(E)-2-methyl-3-oxo-3-pentoxyprop-1-enyl]phenyl]-4H-pyridine-3,5-dicarboxylate;hydrochloride.
What is the SMILES notation for diethyl 1-[2-[(E)-2-methyl-3-oxo-3-pentoxyprop-1-enyl]phenyl]-4H-pyridine-3,5-dicarboxylate;hydrochloride?
The canonical SMILES for diethyl 1-[2-[(E)-2-methyl-3-oxo-3-pentoxyprop-1-enyl]phenyl]-4H-pyridine-3,5-dicarboxylate;hydrochloride is CCCCCOC(=O)/C(C)=C/c1ccccc1N1C=C(C(=O)OCC)CC(C(=O)OCC)=C1.Cl.
What is the InChIKey of diethyl 1-[2-[(E)-2-methyl-3-oxo-3-pentoxyprop-1-enyl]phenyl]-4H-pyridine-3,5-dicarboxylate;hydrochloride?
The InChIKey is WXSLSJQWWQPVRD-QTCZRQAZSA-N. The full InChI is InChI=1S/C26H33NO6.ClH/c1-5-8-11-14-33-24(28)19(4)15-20-12-9-10-13-23(20)27-17-21(25(29)31-6-2)16-22(18-27)26(30)32-7-3;/h9-10,12-13,15,17-18H,5-8,11,14,16H2,1-4H3;1H/b19-15+;.
What are the key properties of diethyl 1-[2-[(E)-2-methyl-3-oxo-3-pentoxyprop-1-enyl]phenyl]-4H-pyridine-3,5-dicarboxylate;hydrochloride?
diethyl 1-[2-[(E)-2-methyl-3-oxo-3-pentoxyprop-1-enyl]phenyl]-4H-pyridine-3,5-dicarboxylate;hydrochloride has a molecular weight of 492.01 g/mol, XLogP of 5.35, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-[2-[(E)-2-methyl-3-oxo-3-pentoxyprop-1-enyl]phenyl]-4H-pyridine-3,5-dicarboxylate;hydrochloride is sourced from PubChem (CID 159919919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).