diethyl 1-benzoyl-4-(3-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate

C25H25NO6 — CID 155524917

IUPACdiethyl 1-benzoyl-4-(3-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CN(C(=O)c2ccccc2)C=C(C(=O)OCC)C1c1cccc(OC)c1
InChIInChI=1S/C25H25NO6/c1-4-31-24(28)20-15-26(23(27)17-10-7-6-8-11-17)16-21(25(29)32-5-2)22(20)18-12-9-13-19(14-18)30-3/h6-16,22H,4-5H2,1-3H3
InChIKeyWDDDSHYKJNGLJR-UHFFFAOYSA-N
MW435.48 g/mol
LogP3.83
Rot. Bonds7

About diethyl 1-benzoyl-4-(3-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate

diethyl 1-benzoyl-4-(3-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 155524917) has the molecular formula C25H25NO6 and a molecular weight of 435.48 g/mol. Its IUPAC name is diethyl 1-benzoyl-4-(3-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-benzoyl-4-(3-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID155524917
Molecular FormulaC25H25NO6
Molecular Weight435.48 g/mol
Exact Mass435.17
IUPAC Namediethyl 1-benzoyl-4-(3-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CN(C(=O)c2ccccc2)C=C(C(=O)OCC)C1c1cccc(OC)c1
InChIInChI=1S/C25H25NO6/c1-4-31-24(28)20-15-26(23(27)17-10-7-6-8-11-17)16-21(25(29)32-5-2)22(20)18-12-9-13-19(14-18)30-3/h6-16,22H,4-5H2,1-3H3
InChIKeyWDDDSHYKJNGLJR-UHFFFAOYSA-N
XLogP3.83
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl 1-benzoyl-4-(3-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 1-benzoyl-4-(3-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate (CID 155524917) is diethyl 1-benzoyl-4-(3-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 1-benzoyl-4-(3-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 1-benzoyl-4-(3-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate is CCOC(=O)C1=CN(C(=O)c2ccccc2)C=C(C(=O)OCC)C1c1cccc(OC)c1.
What is the InChIKey of diethyl 1-benzoyl-4-(3-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is WDDDSHYKJNGLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO6/c1-4-31-24(28)20-15-26(23(27)17-10-7-6-8-11-17)16-21(25(29)32-5-2)22(20)18-12-9-13-19(14-18)30-3/h6-16,22H,4-5H2,1-3H3.
What are the key properties of diethyl 1-benzoyl-4-(3-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate?
diethyl 1-benzoyl-4-(3-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 435.48 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-benzoyl-4-(3-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 155524917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).