ethyl 5-acetyl-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylate

C18H21NO3 — CID 613766

IUPACethyl 5-acetyl-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(C)=O)C1c1ccccc1
InChIInChI=1S/C18H21NO3/c1-5-22-18(21)16-12(3)19-11(2)15(13(4)20)17(16)14-9-7-6-8-10-14/h6-10,17,19H,5H2,1-4H3
InChIKeyZUWFHCIZNKCXND-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.07
Rot. Bonds4

About ethyl 5-acetyl-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylate

ethyl 5-acetyl-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 613766) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is ethyl 5-acetyl-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
PubChem CID613766
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Nameethyl 5-acetyl-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(C)=O)C1c1ccccc1
InChIInChI=1S/C18H21NO3/c1-5-22-18(21)16-12(3)19-11(2)15(13(4)20)17(16)14-9-7-6-8-10-14/h6-10,17,19H,5H2,1-4H3
InChIKeyZUWFHCIZNKCXND-UHFFFAOYSA-N
XLogP3.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylate (CID 613766) is ethyl 5-acetyl-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(C)=O)C1c1ccccc1.
What is the InChIKey of ethyl 5-acetyl-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is ZUWFHCIZNKCXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-5-22-18(21)16-12(3)19-11(2)15(13(4)20)17(16)14-9-7-6-8-10-14/h6-10,17,19H,5H2,1-4H3.
What are the key properties of ethyl 5-acetyl-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylate?
ethyl 5-acetyl-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 299.37 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 613766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).