diethyl 4-[2-(difluoromethyl)phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate

C20H23F2NO4 — CID 54367032

IUPACdiethyl 4-[2-(difluoromethyl)phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N=C(C)C(C(=O)OCC)C1c1ccccc1C(F)F
InChIInChI=1S/C20H23F2NO4/c1-5-26-19(24)15-11(3)23-12(4)16(20(25)27-6-2)17(15)13-9-7-8-10-14(13)18(21)22/h7-10,15,17-18H,5-6H2,1-4H3
InChIKeyUQMZPDPQRVOIBA-UHFFFAOYSA-N
MW379.40 g/mol
LogP4.20
Rot. Bonds6

About diethyl 4-[2-(difluoromethyl)phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate

diethyl 4-[2-(difluoromethyl)phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54367032) has the molecular formula C20H23F2NO4 and a molecular weight of 379.40 g/mol. Its IUPAC name is diethyl 4-[2-(difluoromethyl)phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-[2-(difluoromethyl)phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID54367032
Molecular FormulaC20H23F2NO4
Molecular Weight379.40 g/mol
Exact Mass379.16
IUPAC Namediethyl 4-[2-(difluoromethyl)phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N=C(C)C(C(=O)OCC)C1c1ccccc1C(F)F
InChIInChI=1S/C20H23F2NO4/c1-5-26-19(24)15-11(3)23-12(4)16(20(25)27-6-2)17(15)13-9-7-8-10-14(13)18(21)22/h7-10,15,17-18H,5-6H2,1-4H3
InChIKeyUQMZPDPQRVOIBA-UHFFFAOYSA-N
XLogP4.20
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-[2-(difluoromethyl)phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-[2-(difluoromethyl)phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate (CID 54367032) is diethyl 4-[2-(difluoromethyl)phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-[2-(difluoromethyl)phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-[2-(difluoromethyl)phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)N=C(C)C(C(=O)OCC)C1c1ccccc1C(F)F.
What is the InChIKey of diethyl 4-[2-(difluoromethyl)phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is UQMZPDPQRVOIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2NO4/c1-5-26-19(24)15-11(3)23-12(4)16(20(25)27-6-2)17(15)13-9-7-8-10-14(13)18(21)22/h7-10,15,17-18H,5-6H2,1-4H3.
What are the key properties of diethyl 4-[2-(difluoromethyl)phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
diethyl 4-[2-(difluoromethyl)phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 379.40 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-[2-(difluoromethyl)phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54367032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).