diethyl 1-[2-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)phenyl]-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate

C25H31NO6 — CID 139644781

IUPACdiethyl 1-[2-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)phenyl]-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C(C)=Cc1ccccc1N1C(C)=C(C(=O)OCC)CC(C(=O)OCC)=C1C
InChIInChI=1S/C25H31NO6/c1-7-30-23(27)16(4)14-19-12-10-11-13-22(19)26-17(5)20(24(28)31-8-2)15-21(18(26)6)25(29)32-9-3/h10-14H,7-9,15H2,1-6H3
InChIKeyATXQSUSXEOSKOZ-UHFFFAOYSA-N
MW441.52 g/mol
LogP4.54
Rot. Bonds8

About diethyl 1-[2-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)phenyl]-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate

diethyl 1-[2-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)phenyl]-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate (PubChem CID 139644781) has the molecular formula C25H31NO6 and a molecular weight of 441.52 g/mol. Its IUPAC name is diethyl 1-[2-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)phenyl]-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-[2-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)phenyl]-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate
PubChem CID139644781
Molecular FormulaC25H31NO6
Molecular Weight441.52 g/mol
Exact Mass441.22
IUPAC Namediethyl 1-[2-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)phenyl]-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C(C)=Cc1ccccc1N1C(C)=C(C(=O)OCC)CC(C(=O)OCC)=C1C
InChIInChI=1S/C25H31NO6/c1-7-30-23(27)16(4)14-19-12-10-11-13-22(19)26-17(5)20(24(28)31-8-2)15-21(18(26)6)25(29)32-9-3/h10-14H,7-9,15H2,1-6H3
InChIKeyATXQSUSXEOSKOZ-UHFFFAOYSA-N
XLogP4.54
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
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'}

Analyze diethyl 1-[2-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)phenyl]-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate with MolForge

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Related Compounds

CID 646662
CID 646662
diethyl 4-[(E)-2-(4-aminophenyl)ethenyl]-2-methyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10836492
2-[3-(Ethoxycarbonyl)-2-methyl-5-oxo-1-phenyl-2-pyrrolin-4-yl]acetic acid
CID 654356
diethyl 2,6-dimethyl-1,4-diphenyl-4H-pyridine-3,5-dicarboxylate
CID 1127137
ethyl (Z)-3-(2-methylanilino)-3-phenylprop-2-enoate
CID 135020473
Ethyl 2,4-dimethyl-6-oxo-1-[2-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 11645784
Diethyl 1-(4-fluorophenyl)-2,6-dimethyl-4-oxopyridine-3,5-dicarboxylate
CID 21515589
Diethyl 1-(2-fluorophenyl)-2,6-dimethyl-4-oxopyridine-3,5-dicarboxylate
CID 21515606
Diethyl 1-(3-fluorophenyl)-2,6-dimethyl-4-oxopyridine-3,5-dicarboxylate
CID 21515614
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 1,2,5-trimethyl-1-benzazepine-3,4-dicarboxylate
CID 13143653

Frequently Asked Questions

What is the IUPAC name of diethyl 1-[2-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)phenyl]-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 1-[2-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)phenyl]-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate (CID 139644781) is diethyl 1-[2-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)phenyl]-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 1-[2-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)phenyl]-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 1-[2-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)phenyl]-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate is CCOC(=O)C(C)=Cc1ccccc1N1C(C)=C(C(=O)OCC)CC(C(=O)OCC)=C1C.
What is the InChIKey of diethyl 1-[2-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)phenyl]-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate?
The InChIKey is ATXQSUSXEOSKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO6/c1-7-30-23(27)16(4)14-19-12-10-11-13-22(19)26-17(5)20(24(28)31-8-2)15-21(18(26)6)25(29)32-9-3/h10-14H,7-9,15H2,1-6H3.
What are the key properties of diethyl 1-[2-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)phenyl]-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate?
diethyl 1-[2-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)phenyl]-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate has a molecular weight of 441.52 g/mol, XLogP of 4.54, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-[2-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)phenyl]-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 139644781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).