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

C23H21F2NO4 — CID 2171479

IUPACdiethyl 1,4-bis(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CN(c2ccc(F)cc2)C=C(C(=O)OCC)C1c1ccc(F)cc1
InChIInChI=1S/C23H21F2NO4/c1-3-29-22(27)19-13-26(18-11-9-17(25)10-12-18)14-20(23(28)30-4-2)21(19)15-5-7-16(24)8-6-15/h5-14,21H,3-4H2,1-2H3
InChIKeyPEPJBKKLPOJLGL-UHFFFAOYSA-N
MW413.42 g/mol
LogP4.46
Rot. Bonds6

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

diethyl 1,4-bis(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 2171479) has the molecular formula C23H21F2NO4 and a molecular weight of 413.42 g/mol. Its IUPAC name is diethyl 1,4-bis(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 1,4-bis(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID2171479
Molecular FormulaC23H21F2NO4
Molecular Weight413.42 g/mol
Exact Mass413.14
IUPAC Namediethyl 1,4-bis(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CN(c2ccc(F)cc2)C=C(C(=O)OCC)C1c1ccc(F)cc1
InChIInChI=1S/C23H21F2NO4/c1-3-29-22(27)19-13-26(18-11-9-17(25)10-12-18)14-20(23(28)30-4-2)21(19)15-5-7-16(24)8-6-15/h5-14,21H,3-4H2,1-2H3
InChIKeyPEPJBKKLPOJLGL-UHFFFAOYSA-N
XLogP4.46
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of diethyl 1,4-bis(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 1,4-bis(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate (CID 2171479) is diethyl 1,4-bis(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 1,4-bis(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 1,4-bis(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate is CCOC(=O)C1=CN(c2ccc(F)cc2)C=C(C(=O)OCC)C1c1ccc(F)cc1.
What is the InChIKey of diethyl 1,4-bis(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is PEPJBKKLPOJLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2NO4/c1-3-29-22(27)19-13-26(18-11-9-17(25)10-12-18)14-20(23(28)30-4-2)21(19)15-5-7-16(24)8-6-15/h5-14,21H,3-4H2,1-2H3.
What are the key properties of diethyl 1,4-bis(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate?
diethyl 1,4-bis(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 413.42 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1,4-bis(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 2171479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).