diethyl 4-(4-fluorophenyl)-2,6-di(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate

C23H30FNO4 — CID 11661355

IUPACdiethyl 4-(4-fluorophenyl)-2,6-di(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C(C)C)NC(C(C)C)=C(C(=O)OCC)C1c1ccc(F)cc1
InChIInChI=1S/C23H30FNO4/c1-7-28-22(26)18-17(15-9-11-16(24)12-10-15)19(23(27)29-8-2)21(14(5)6)25-20(18)13(3)4/h9-14,17,25H,7-8H2,1-6H3
InChIKeyXUNFXBODHIHPJX-UHFFFAOYSA-N
MW403.49 g/mol
LogP4.46
Rot. Bonds7

About diethyl 4-(4-fluorophenyl)-2,6-di(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate

diethyl 4-(4-fluorophenyl)-2,6-di(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 11661355) has the molecular formula C23H30FNO4 and a molecular weight of 403.49 g/mol. Its IUPAC name is diethyl 4-(4-fluorophenyl)-2,6-di(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(4-fluorophenyl)-2,6-di(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID11661355
Molecular FormulaC23H30FNO4
Molecular Weight403.49 g/mol
Exact Mass403.22
IUPAC Namediethyl 4-(4-fluorophenyl)-2,6-di(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C(C)C)NC(C(C)C)=C(C(=O)OCC)C1c1ccc(F)cc1
InChIInChI=1S/C23H30FNO4/c1-7-28-22(26)18-17(15-9-11-16(24)12-10-15)19(23(27)29-8-2)21(14(5)6)25-20(18)13(3)4/h9-14,17,25H,7-8H2,1-6H3
InChIKeyXUNFXBODHIHPJX-UHFFFAOYSA-N
XLogP4.46
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-(4-fluorophenyl)-2,6-di(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-(4-fluorophenyl)-2,6-di(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 11661355) is diethyl 4-(4-fluorophenyl)-2,6-di(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-(4-fluorophenyl)-2,6-di(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-(4-fluorophenyl)-2,6-di(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C(C)C)NC(C(C)C)=C(C(=O)OCC)C1c1ccc(F)cc1.
What is the InChIKey of diethyl 4-(4-fluorophenyl)-2,6-di(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is XUNFXBODHIHPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FNO4/c1-7-28-22(26)18-17(15-9-11-16(24)12-10-15)19(23(27)29-8-2)21(14(5)6)25-20(18)13(3)4/h9-14,17,25H,7-8H2,1-6H3.
What are the key properties of diethyl 4-(4-fluorophenyl)-2,6-di(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 4-(4-fluorophenyl)-2,6-di(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 403.49 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(4-fluorophenyl)-2,6-di(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 11661355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).