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

C24H29NO6 — CID 139644775

IUPACdiethyl 1-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CN(c2ccccc2C=CC(=O)OC(C)(C)C)C=C(C(=O)OCC)C1
InChIInChI=1S/C24H29NO6/c1-6-29-22(27)18-14-19(23(28)30-7-2)16-25(15-18)20-11-9-8-10-17(20)12-13-21(26)31-24(3,4)5/h8-13,15-16H,6-7,14H2,1-5H3
InChIKeyZZMSHHPULNHMAJ-UHFFFAOYSA-N
MW427.50 g/mol
LogP4.15
Rot. Bonds7

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

diethyl 1-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-4H-pyridine-3,5-dicarboxylate (PubChem CID 139644775) has the molecular formula C24H29NO6 and a molecular weight of 427.50 g/mol. Its IUPAC name is diethyl 1-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-4H-pyridine-3,5-dicarboxylate
PubChem CID139644775
Molecular FormulaC24H29NO6
Molecular Weight427.50 g/mol
Exact Mass427.20
IUPAC Namediethyl 1-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CN(c2ccccc2C=CC(=O)OC(C)(C)C)C=C(C(=O)OCC)C1
InChIInChI=1S/C24H29NO6/c1-6-29-22(27)18-14-19(23(28)30-7-2)16-25(15-18)20-11-9-8-10-17(20)12-13-21(26)31-24(3,4)5/h8-13,15-16H,6-7,14H2,1-5H3
InChIKeyZZMSHHPULNHMAJ-UHFFFAOYSA-N
XLogP4.15
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.15
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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 4-oxo-1-[2-(trifluoromethyl)phenyl]pyridine-2,3,5-tricarboxylate
CID 175190937
Triethyl 4-oxo-1-[4-(trifluoromethyl)phenyl]pyridine-2,3,5-tricarboxylate
CID 175195784
Dimethyl 1,4-diphenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3882042

Frequently Asked Questions

What is the IUPAC name of diethyl 1-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 1-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-4H-pyridine-3,5-dicarboxylate (CID 139644775) is diethyl 1-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 1-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 1-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-4H-pyridine-3,5-dicarboxylate is CCOC(=O)C1=CN(c2ccccc2C=CC(=O)OC(C)(C)C)C=C(C(=O)OCC)C1.
What is the InChIKey of diethyl 1-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-4H-pyridine-3,5-dicarboxylate?
The InChIKey is ZZMSHHPULNHMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO6/c1-6-29-22(27)18-14-19(23(28)30-7-2)16-25(15-18)20-11-9-8-10-17(20)12-13-21(26)31-24(3,4)5/h8-13,15-16H,6-7,14H2,1-5H3.
What are the key properties of diethyl 1-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-4H-pyridine-3,5-dicarboxylate?
diethyl 1-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-4H-pyridine-3,5-dicarboxylate has a molecular weight of 427.50 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 139644775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).