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

C25H26FNO6 — CID 1255715

IUPACdiethyl 4-(3-ethoxy-4-hydroxyphenyl)-1-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CN(c2cccc(F)c2)C=C(C(=O)OCC)C1c1ccc(O)c(OCC)c1
InChIInChI=1S/C25H26FNO6/c1-4-31-22-12-16(10-11-21(22)28)23-19(24(29)32-5-2)14-27(15-20(23)25(30)33-6-3)18-9-7-8-17(26)13-18/h7-15,23,28H,4-6H2,1-3H3
InChIKeyRZMKWLPEQOANJI-UHFFFAOYSA-N
MW455.48 g/mol
LogP4.43
Rot. Bonds8

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

diethyl 4-(3-ethoxy-4-hydroxyphenyl)-1-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 1255715) has the molecular formula C25H26FNO6 and a molecular weight of 455.48 g/mol. Its IUPAC name is diethyl 4-(3-ethoxy-4-hydroxyphenyl)-1-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(3-ethoxy-4-hydroxyphenyl)-1-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID1255715
Molecular FormulaC25H26FNO6
Molecular Weight455.48 g/mol
Exact Mass455.17
IUPAC Namediethyl 4-(3-ethoxy-4-hydroxyphenyl)-1-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CN(c2cccc(F)c2)C=C(C(=O)OCC)C1c1ccc(O)c(OCC)c1
InChIInChI=1S/C25H26FNO6/c1-4-31-22-12-16(10-11-21(22)28)23-19(24(29)32-5-2)14-27(15-20(23)25(30)33-6-3)18-9-7-8-17(26)13-18/h7-15,23,28H,4-6H2,1-3H3
InChIKeyRZMKWLPEQOANJI-UHFFFAOYSA-N
XLogP4.43
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.48
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-(3-ethoxy-4-hydroxyphenyl)-1-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-(3-ethoxy-4-hydroxyphenyl)-1-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylate (CID 1255715) is diethyl 4-(3-ethoxy-4-hydroxyphenyl)-1-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-(3-ethoxy-4-hydroxyphenyl)-1-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-(3-ethoxy-4-hydroxyphenyl)-1-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylate is CCOC(=O)C1=CN(c2cccc(F)c2)C=C(C(=O)OCC)C1c1ccc(O)c(OCC)c1.
What is the InChIKey of diethyl 4-(3-ethoxy-4-hydroxyphenyl)-1-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is RZMKWLPEQOANJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FNO6/c1-4-31-22-12-16(10-11-21(22)28)23-19(24(29)32-5-2)14-27(15-20(23)25(30)33-6-3)18-9-7-8-17(26)13-18/h7-15,23,28H,4-6H2,1-3H3.
What are the key properties of diethyl 4-(3-ethoxy-4-hydroxyphenyl)-1-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylate?
diethyl 4-(3-ethoxy-4-hydroxyphenyl)-1-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 455.48 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(3-ethoxy-4-hydroxyphenyl)-1-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 1255715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).