diethyl 2-methyl-1-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-4H-pyridine-3,5-dicarboxylate

C25H31NO6 — CID 150783852

IUPACdiethyl 2-methyl-1-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CN(c2ccccc2/C=C/C(=O)OC(C)(C)C)C(C)=C(C(=O)OCC)C1
InChIInChI=1S/C25H31NO6/c1-7-30-23(28)19-15-20(24(29)31-8-2)17(3)26(16-19)21-12-10-9-11-18(21)13-14-22(27)32-25(4,5)6/h9-14,16H,7-8,15H2,1-6H3/b14-13+
InChIKeyKCLBUBXREODCLW-BUHFOSPRSA-N
MW441.52 g/mol
LogP4.54
Rot. Bonds7

About diethyl 2-methyl-1-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-4H-pyridine-3,5-dicarboxylate

diethyl 2-methyl-1-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-4H-pyridine-3,5-dicarboxylate (PubChem CID 150783852) has the molecular formula C25H31NO6 and a molecular weight of 441.52 g/mol. Its IUPAC name is diethyl 2-methyl-1-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-methyl-1-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-4H-pyridine-3,5-dicarboxylate
PubChem CID150783852
Molecular FormulaC25H31NO6
Molecular Weight441.52 g/mol
Exact Mass441.22
IUPAC Namediethyl 2-methyl-1-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CN(c2ccccc2/C=C/C(=O)OC(C)(C)C)C(C)=C(C(=O)OCC)C1
InChIInChI=1S/C25H31NO6/c1-7-30-23(28)19-15-20(24(29)31-8-2)17(3)26(16-19)21-12-10-9-11-18(21)13-14-22(27)32-25(4,5)6/h9-14,16H,7-8,15H2,1-6H3/b14-13+
InChIKeyKCLBUBXREODCLW-BUHFOSPRSA-N
XLogP4.54
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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1H-1-Benzazepine-3,4-dicarboxylic acid, 1-methyl-, dimethyl ester
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CID 68718947
3-O-methyl 5-O-(oxolan-2-ylmethyl) 1-(2-fluoro-3,5-dimethylphenyl)-4H-pyridine-3,5-dicarboxylate
CID 69946171
methyl 1-[4,5-difluoro-2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]piperidine-4-carboxylate
CID 118551167
3-O-methyl 5-O-(oxolan-2-ylmethyl) 1-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylate
CID 139898364
Methyl 5-oxo-1-[2-(trifluoromethyl)phenyl]-4,7-dihydrofuro[3,4-b]pyridine-3-carboxylate
CID 153736110
Triethyl 1-(4-fluorophenyl)-4-oxopyridine-2,3,5-tricarboxylate
CID 175187428
Triethyl 4-oxo-1-[2-(trifluoromethyl)phenyl]pyridine-2,3,5-tricarboxylate
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Frequently Asked Questions

What is the IUPAC name of diethyl 2-methyl-1-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 2-methyl-1-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-4H-pyridine-3,5-dicarboxylate (CID 150783852) is diethyl 2-methyl-1-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2-methyl-1-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2-methyl-1-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-4H-pyridine-3,5-dicarboxylate is CCOC(=O)C1=CN(c2ccccc2/C=C/C(=O)OC(C)(C)C)C(C)=C(C(=O)OCC)C1.
What is the InChIKey of diethyl 2-methyl-1-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-4H-pyridine-3,5-dicarboxylate?
The InChIKey is KCLBUBXREODCLW-BUHFOSPRSA-N. The full InChI is InChI=1S/C25H31NO6/c1-7-30-23(28)19-15-20(24(29)31-8-2)17(3)26(16-19)21-12-10-9-11-18(21)13-14-22(27)32-25(4,5)6/h9-14,16H,7-8,15H2,1-6H3/b14-13+.
What are the key properties of diethyl 2-methyl-1-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-4H-pyridine-3,5-dicarboxylate?
diethyl 2-methyl-1-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-4H-pyridine-3,5-dicarboxylate has a molecular weight of 441.52 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methyl-1-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 150783852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).