diethyl 4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate

C17H19NO4 — CID 1215180

IUPACdiethyl 4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CNC=C(C(=O)OCC)C1c1ccccc1
InChIInChI=1S/C17H19NO4/c1-3-21-16(19)13-10-18-11-14(17(20)22-4-2)15(13)12-8-6-5-7-9-12/h5-11,15,18H,3-4H2,1-2H3
InChIKeyBHWJNHBZNDGSIY-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.27
Rot. Bonds5

About diethyl 4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate

diethyl 4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 1215180) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is diethyl 4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID1215180
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Namediethyl 4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CNC=C(C(=O)OCC)C1c1ccccc1
InChIInChI=1S/C17H19NO4/c1-3-21-16(19)13-10-18-11-14(17(20)22-4-2)15(13)12-8-6-5-7-9-12/h5-11,15,18H,3-4H2,1-2H3
InChIKeyBHWJNHBZNDGSIY-UHFFFAOYSA-N
XLogP2.27
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 1215180) is diethyl 4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=CNC=C(C(=O)OCC)C1c1ccccc1.
What is the InChIKey of diethyl 4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is BHWJNHBZNDGSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-3-21-16(19)13-10-18-11-14(17(20)22-4-2)15(13)12-8-6-5-7-9-12/h5-11,15,18H,3-4H2,1-2H3.
What are the key properties of diethyl 4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 301.34 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 1215180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).