diethyl 4-ethyl-2-(3-fluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

C20H24FNO4 — CID 44589822

IUPACdiethyl 4-ethyl-2-(3-fluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(c2cccc(F)c2)=C(C(=O)OCC)C1CC
InChIInChI=1S/C20H24FNO4/c1-5-15-16(19(23)25-6-2)12(4)22-18(17(15)20(24)26-7-3)13-9-8-10-14(21)11-13/h8-11,15,22H,5-7H2,1-4H3
InChIKeyNGTDOZLLNIHFMV-UHFFFAOYSA-N
MW361.41 g/mol
LogP3.57
Rot. Bonds6

About diethyl 4-ethyl-2-(3-fluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

diethyl 4-ethyl-2-(3-fluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 44589822) has the molecular formula C20H24FNO4 and a molecular weight of 361.41 g/mol. Its IUPAC name is diethyl 4-ethyl-2-(3-fluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-ethyl-2-(3-fluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID44589822
Molecular FormulaC20H24FNO4
Molecular Weight361.41 g/mol
Exact Mass361.17
IUPAC Namediethyl 4-ethyl-2-(3-fluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(c2cccc(F)c2)=C(C(=O)OCC)C1CC
InChIInChI=1S/C20H24FNO4/c1-5-15-16(19(23)25-6-2)12(4)22-18(17(15)20(24)26-7-3)13-9-8-10-14(21)11-13/h8-11,15,22H,5-7H2,1-4H3
InChIKeyNGTDOZLLNIHFMV-UHFFFAOYSA-N
XLogP3.57
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-ethyl-2-(3-fluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-ethyl-2-(3-fluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 44589822) is diethyl 4-ethyl-2-(3-fluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-ethyl-2-(3-fluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-ethyl-2-(3-fluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(c2cccc(F)c2)=C(C(=O)OCC)C1CC.
What is the InChIKey of diethyl 4-ethyl-2-(3-fluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is NGTDOZLLNIHFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FNO4/c1-5-15-16(19(23)25-6-2)12(4)22-18(17(15)20(24)26-7-3)13-9-8-10-14(21)11-13/h8-11,15,22H,5-7H2,1-4H3.
What are the key properties of diethyl 4-ethyl-2-(3-fluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 4-ethyl-2-(3-fluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 361.41 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-ethyl-2-(3-fluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 44589822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).