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

C25H26FNO5 — CID 1335209

IUPACdiethyl 1-(4-ethoxyphenyl)-4-(2-fluorophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CN(c2ccc(OCC)cc2)C=C(C(=O)OCC)C1c1ccccc1F
InChIInChI=1S/C25H26FNO5/c1-4-30-18-13-11-17(12-14-18)27-15-20(24(28)31-5-2)23(19-9-7-8-10-22(19)26)21(16-27)25(29)32-6-3/h7-16,23H,4-6H2,1-3H3
InChIKeyDUAAKWKLPIGLKQ-UHFFFAOYSA-N
MW439.48 g/mol
LogP4.72
Rot. Bonds8

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

diethyl 1-(4-ethoxyphenyl)-4-(2-fluorophenyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 1335209) has the molecular formula C25H26FNO5 and a molecular weight of 439.48 g/mol. Its IUPAC name is diethyl 1-(4-ethoxyphenyl)-4-(2-fluorophenyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-(4-ethoxyphenyl)-4-(2-fluorophenyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID1335209
Molecular FormulaC25H26FNO5
Molecular Weight439.48 g/mol
Exact Mass439.18
IUPAC Namediethyl 1-(4-ethoxyphenyl)-4-(2-fluorophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CN(c2ccc(OCC)cc2)C=C(C(=O)OCC)C1c1ccccc1F
InChIInChI=1S/C25H26FNO5/c1-4-30-18-13-11-17(12-14-18)27-15-20(24(28)31-5-2)23(19-9-7-8-10-22(19)26)21(16-27)25(29)32-6-3/h7-16,23H,4-6H2,1-3H3
InChIKeyDUAAKWKLPIGLKQ-UHFFFAOYSA-N
XLogP4.72
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl 1-(4-ethoxyphenyl)-4-(2-fluorophenyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 1-(4-ethoxyphenyl)-4-(2-fluorophenyl)-4H-pyridine-3,5-dicarboxylate (CID 1335209) is diethyl 1-(4-ethoxyphenyl)-4-(2-fluorophenyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 1-(4-ethoxyphenyl)-4-(2-fluorophenyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 1-(4-ethoxyphenyl)-4-(2-fluorophenyl)-4H-pyridine-3,5-dicarboxylate is CCOC(=O)C1=CN(c2ccc(OCC)cc2)C=C(C(=O)OCC)C1c1ccccc1F.
What is the InChIKey of diethyl 1-(4-ethoxyphenyl)-4-(2-fluorophenyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is DUAAKWKLPIGLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FNO5/c1-4-30-18-13-11-17(12-14-18)27-15-20(24(28)31-5-2)23(19-9-7-8-10-22(19)26)21(16-27)25(29)32-6-3/h7-16,23H,4-6H2,1-3H3.
What are the key properties of diethyl 1-(4-ethoxyphenyl)-4-(2-fluorophenyl)-4H-pyridine-3,5-dicarboxylate?
diethyl 1-(4-ethoxyphenyl)-4-(2-fluorophenyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 439.48 g/mol, XLogP of 4.72, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-(4-ethoxyphenyl)-4-(2-fluorophenyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 1335209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).