diethyl 1-(3,4-dimethylphenyl)-4-(2-fluorophenyl)-4H-pyridine-3,5-dicarboxylate

C25H26FNO4 — CID 630047

IUPACdiethyl 1-(3,4-dimethylphenyl)-4-(2-fluorophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CN(c2ccc(C)c(C)c2)C=C(C(=O)OCC)C1c1ccccc1F
InChIInChI=1S/C25H26FNO4/c1-5-30-24(28)20-14-27(18-12-11-16(3)17(4)13-18)15-21(25(29)31-6-2)23(20)19-9-7-8-10-22(19)26/h7-15,23H,5-6H2,1-4H3
InChIKeyCKFHOTVQYAHXPJ-UHFFFAOYSA-N
MW423.48 g/mol
LogP4.94
Rot. Bonds6

About diethyl 1-(3,4-dimethylphenyl)-4-(2-fluorophenyl)-4H-pyridine-3,5-dicarboxylate

diethyl 1-(3,4-dimethylphenyl)-4-(2-fluorophenyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 630047) has the molecular formula C25H26FNO4 and a molecular weight of 423.48 g/mol. Its IUPAC name is diethyl 1-(3,4-dimethylphenyl)-4-(2-fluorophenyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-(3,4-dimethylphenyl)-4-(2-fluorophenyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID630047
Molecular FormulaC25H26FNO4
Molecular Weight423.48 g/mol
Exact Mass423.18
IUPAC Namediethyl 1-(3,4-dimethylphenyl)-4-(2-fluorophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CN(c2ccc(C)c(C)c2)C=C(C(=O)OCC)C1c1ccccc1F
InChIInChI=1S/C25H26FNO4/c1-5-30-24(28)20-14-27(18-12-11-16(3)17(4)13-18)15-21(25(29)31-6-2)23(20)19-9-7-8-10-22(19)26/h7-15,23H,5-6H2,1-4H3
InChIKeyCKFHOTVQYAHXPJ-UHFFFAOYSA-N
XLogP4.94
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze diethyl 1-(3,4-dimethylphenyl)-4-(2-fluorophenyl)-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

Frequently Asked Questions

What is the IUPAC name of diethyl 1-(3,4-dimethylphenyl)-4-(2-fluorophenyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 1-(3,4-dimethylphenyl)-4-(2-fluorophenyl)-4H-pyridine-3,5-dicarboxylate (CID 630047) is diethyl 1-(3,4-dimethylphenyl)-4-(2-fluorophenyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 1-(3,4-dimethylphenyl)-4-(2-fluorophenyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 1-(3,4-dimethylphenyl)-4-(2-fluorophenyl)-4H-pyridine-3,5-dicarboxylate is CCOC(=O)C1=CN(c2ccc(C)c(C)c2)C=C(C(=O)OCC)C1c1ccccc1F.
What is the InChIKey of diethyl 1-(3,4-dimethylphenyl)-4-(2-fluorophenyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is CKFHOTVQYAHXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FNO4/c1-5-30-24(28)20-14-27(18-12-11-16(3)17(4)13-18)15-21(25(29)31-6-2)23(20)19-9-7-8-10-22(19)26/h7-15,23H,5-6H2,1-4H3.
What are the key properties of diethyl 1-(3,4-dimethylphenyl)-4-(2-fluorophenyl)-4H-pyridine-3,5-dicarboxylate?
diethyl 1-(3,4-dimethylphenyl)-4-(2-fluorophenyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 423.48 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-(3,4-dimethylphenyl)-4-(2-fluorophenyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 630047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).