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

C17H18FNO4 — CID 54306567

IUPACdimethyl 4-(3-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1cccc(F)c1
InChIInChI=1S/C17H18FNO4/c1-9-13(16(20)22-3)15(11-6-5-7-12(18)8-11)14(10(2)19-9)17(21)23-4/h5-8,13,15H,1-4H3
InChIKeySHYGXPZBLRHUHR-UHFFFAOYSA-N
MW319.33 g/mol
LogP2.62
Rot. Bonds3

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

dimethyl 4-(3-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54306567) has the molecular formula C17H18FNO4 and a molecular weight of 319.33 g/mol. Its IUPAC name is dimethyl 4-(3-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(3-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID54306567
Molecular FormulaC17H18FNO4
Molecular Weight319.33 g/mol
Exact Mass319.12
IUPAC Namedimethyl 4-(3-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1cccc(F)c1
InChIInChI=1S/C17H18FNO4/c1-9-13(16(20)22-3)15(11-6-5-7-12(18)8-11)14(10(2)19-9)17(21)23-4/h5-8,13,15H,1-4H3
InChIKeySHYGXPZBLRHUHR-UHFFFAOYSA-N
XLogP2.62
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Diethyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 14420
1,4-Dihydro-2,6-dimethyl-4-phenyl-3,5-pyridinecarboxylic acid dimethyl ester
CID 129839
3,5-Dimethyl 1,4-dihydro-2,6-dimethyl-4-(2-(trifluoromethyl)phenyl)-3,5-pyridinedicarboxylate
CID 3040958
3,5-Dimethyl 2,6-dimethyl-4-[4-(propan-2-yl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 717286
3,5-Dimethyl 1,4-dihydro-2,6-dimethyl-4-(4-methylphenyl)-3,5-pyridinedicarboxylate
CID 726130
Dimethyl 4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 726136
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-1,2,6-trimethyl-4-phenyl-, diethyl ester
CID 623049
Dimethyl 4-(3-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 702088
Diethyl 1,4-dihydro-2,6-dimethyl-4-(4-fluorophenyl)-3,5-pyridinedicarboxylate
CID 680274
Dimethyl 4-(2-iodophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 14994254
3-O-methyl 5-O-(2-methylpropyl) 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 44334371
Dipropan-2-yl 4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 987035

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(3-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-(3-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate (CID 54306567) is dimethyl 4-(3-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-(3-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-(3-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1cccc(F)c1.
What is the InChIKey of dimethyl 4-(3-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is SHYGXPZBLRHUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO4/c1-9-13(16(20)22-3)15(11-6-5-7-12(18)8-11)14(10(2)19-9)17(21)23-4/h5-8,13,15H,1-4H3.
What are the key properties of dimethyl 4-(3-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 4-(3-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 319.33 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(3-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54306567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).