5-O-ethyl 3-O-methyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate

C18H21NO4 — CID 2847113

IUPAC5-O-ethyl 3-O-methyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1
InChIInChI=1S/C18H21NO4/c1-5-23-18(21)15-12(3)19-11(2)14(17(20)22-4)16(15)13-9-7-6-8-10-13/h6-10,16,19H,5H2,1-4H3
InChIKeySCHYNEBURMLCDS-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.66
Rot. Bonds4

About 5-O-ethyl 3-O-methyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate

5-O-ethyl 3-O-methyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 2847113) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is 5-O-ethyl 3-O-methyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-ethyl 3-O-methyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID2847113
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name5-O-ethyl 3-O-methyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1
InChIInChI=1S/C18H21NO4/c1-5-23-18(21)15-12(3)19-11(2)14(17(20)22-4)16(15)13-9-7-6-8-10-13/h6-10,16,19H,5H2,1-4H3
InChIKeySCHYNEBURMLCDS-UHFFFAOYSA-N
XLogP2.66
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-O-ethyl 3-O-methyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 3-O-methyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-ethyl 3-O-methyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 2847113) is 5-O-ethyl 3-O-methyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-ethyl 3-O-methyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-ethyl 3-O-methyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1.
What is the InChIKey of 5-O-ethyl 3-O-methyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is SCHYNEBURMLCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-5-23-18(21)15-12(3)19-11(2)14(17(20)22-4)16(15)13-9-7-6-8-10-13/h6-10,16,19H,5H2,1-4H3.
What are the key properties of 5-O-ethyl 3-O-methyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-ethyl 3-O-methyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 315.37 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 3-O-methyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 2847113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).