Dimethyl 4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C17H18FNO4 — CID 726136

IUPACdimethyl 4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=C(C=C2)F)C(=O)OC
InChIInChI=1S/C17H18FNO4/c1-9-13(16(20)22-3)15(11-5-7-12(18)8-6-11)14(10(2)19-9)17(21)23-4/h5-8,15,19H,1-4H3
InChIKeyZDYBFSOIKXOITC-UHFFFAOYSA-N
MW319.33 g/mol
LogP2.80
Rot. Bonds5

About Dimethyl 4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

Dimethyl 4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 726136) has the molecular formula C17H18FNO4 and a molecular weight of 319.33 g/mol. Its IUPAC name is dimethyl 4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound NameDimethyl 4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID726136
Molecular FormulaC17H18FNO4
Molecular Weight319.33 g/mol
Exact Mass319.12
IUPAC Namedimethyl 4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=C(C=C2)F)C(=O)OC
InChIInChI=1S/C17H18FNO4/c1-9-13(16(20)22-3)15(11-5-7-12(18)8-6-11)14(10(2)19-9)17(21)23-4/h5-8,15,19H,1-4H3
InChIKeyZDYBFSOIKXOITC-UHFFFAOYSA-N
XLogP2.80
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity521

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of Dimethyl 4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of Dimethyl 4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 726136) is dimethyl 4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for Dimethyl 4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for Dimethyl 4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=C(C=C2)F)C(=O)OC.
What is the InChIKey of Dimethyl 4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is ZDYBFSOIKXOITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO4/c1-9-13(16(20)22-3)15(11-5-7-12(18)8-6-11)14(10(2)19-9)17(21)23-4/h5-8,15,19H,1-4H3.
What are the key properties of Dimethyl 4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
Dimethyl 4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 319.33 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Dimethyl 4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 726136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).