diethyl 4-[5-amino-2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C20H24F2N2O5 — CID 1179153

IUPACdiethyl 4-[5-amino-2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cc(N)ccc1OC(F)F
InChIInChI=1S/C20H24F2N2O5/c1-5-27-18(25)15-10(3)24-11(4)16(19(26)28-6-2)17(15)13-9-12(23)7-8-14(13)29-20(21)22/h7-9,17,20,24H,5-6,23H2,1-4H3
InChIKeyZWXQVRLBLQPGTB-UHFFFAOYSA-N
MW410.42 g/mol
LogP3.23
Rot. Bonds7

About diethyl 4-[5-amino-2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

diethyl 4-[5-amino-2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 1179153) has the molecular formula C20H24F2N2O5 and a molecular weight of 410.42 g/mol. Its IUPAC name is diethyl 4-[5-amino-2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-[5-amino-2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID1179153
Molecular FormulaC20H24F2N2O5
Molecular Weight410.42 g/mol
Exact Mass410.17
IUPAC Namediethyl 4-[5-amino-2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cc(N)ccc1OC(F)F
InChIInChI=1S/C20H24F2N2O5/c1-5-27-18(25)15-10(3)24-11(4)16(19(26)28-6-2)17(15)13-9-12(23)7-8-14(13)29-20(21)22/h7-9,17,20,24H,5-6,23H2,1-4H3
InChIKeyZWXQVRLBLQPGTB-UHFFFAOYSA-N
XLogP3.23
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-[5-amino-2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-[5-amino-2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 1179153) is diethyl 4-[5-amino-2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-[5-amino-2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-[5-amino-2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cc(N)ccc1OC(F)F.
What is the InChIKey of diethyl 4-[5-amino-2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is ZWXQVRLBLQPGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N2O5/c1-5-27-18(25)15-10(3)24-11(4)16(19(26)28-6-2)17(15)13-9-12(23)7-8-14(13)29-20(21)22/h7-9,17,20,24H,5-6,23H2,1-4H3.
What are the key properties of diethyl 4-[5-amino-2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 4-[5-amino-2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 410.42 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-[5-amino-2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 1179153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).