diethyl 4-(4-fluorophenyl)-1-(4-methoxyphenyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate

C26H28FNO5 — CID 21373629

IUPACdiethyl 4-(4-fluorophenyl)-1-(4-methoxyphenyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccc(OC)cc2)C(C)=C(C(=O)OCC)C1c1ccc(F)cc1
InChIInChI=1S/C26H28FNO5/c1-6-32-25(29)22-16(3)28(20-12-14-21(31-5)15-13-20)17(4)23(26(30)33-7-2)24(22)18-8-10-19(27)11-9-18/h8-15,24H,6-7H2,1-5H3
InChIKeyULXREFNLSBVOHI-UHFFFAOYSA-N
MW453.51 g/mol
LogP5.11
Rot. Bonds7

About diethyl 4-(4-fluorophenyl)-1-(4-methoxyphenyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate

diethyl 4-(4-fluorophenyl)-1-(4-methoxyphenyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate (PubChem CID 21373629) has the molecular formula C26H28FNO5 and a molecular weight of 453.51 g/mol. Its IUPAC name is diethyl 4-(4-fluorophenyl)-1-(4-methoxyphenyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(4-fluorophenyl)-1-(4-methoxyphenyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate
PubChem CID21373629
Molecular FormulaC26H28FNO5
Molecular Weight453.51 g/mol
Exact Mass453.20
IUPAC Namediethyl 4-(4-fluorophenyl)-1-(4-methoxyphenyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccc(OC)cc2)C(C)=C(C(=O)OCC)C1c1ccc(F)cc1
InChIInChI=1S/C26H28FNO5/c1-6-32-25(29)22-16(3)28(20-12-14-21(31-5)15-13-20)17(4)23(26(30)33-7-2)24(22)18-8-10-19(27)11-9-18/h8-15,24H,6-7H2,1-5H3
InChIKeyULXREFNLSBVOHI-UHFFFAOYSA-N
XLogP5.11
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.51
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-(4-fluorophenyl)-1-(4-methoxyphenyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-(4-fluorophenyl)-1-(4-methoxyphenyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate (CID 21373629) is diethyl 4-(4-fluorophenyl)-1-(4-methoxyphenyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-(4-fluorophenyl)-1-(4-methoxyphenyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-(4-fluorophenyl)-1-(4-methoxyphenyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)N(c2ccc(OC)cc2)C(C)=C(C(=O)OCC)C1c1ccc(F)cc1.
What is the InChIKey of diethyl 4-(4-fluorophenyl)-1-(4-methoxyphenyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate?
The InChIKey is ULXREFNLSBVOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FNO5/c1-6-32-25(29)22-16(3)28(20-12-14-21(31-5)15-13-20)17(4)23(26(30)33-7-2)24(22)18-8-10-19(27)11-9-18/h8-15,24H,6-7H2,1-5H3.
What are the key properties of diethyl 4-(4-fluorophenyl)-1-(4-methoxyphenyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate?
diethyl 4-(4-fluorophenyl)-1-(4-methoxyphenyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate has a molecular weight of 453.51 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(4-fluorophenyl)-1-(4-methoxyphenyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 21373629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).