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

C19H22FNO4 — CID 54393619

IUPACdimethyl 2,6-diethyl-4-(3-fluorophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCC1=NC(CC)=C(C(=O)OC)C(c2cccc(F)c2)C1C(=O)OC
InChIInChI=1S/C19H22FNO4/c1-5-13-16(18(22)24-3)15(11-8-7-9-12(20)10-11)17(19(23)25-4)14(6-2)21-13/h7-10,15-16H,5-6H2,1-4H3
InChIKeyVIJQOMLBEMTVMB-UHFFFAOYSA-N
MW347.39 g/mol
LogP3.40
Rot. Bonds5

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

dimethyl 2,6-diethyl-4-(3-fluorophenyl)-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54393619) has the molecular formula C19H22FNO4 and a molecular weight of 347.39 g/mol. Its IUPAC name is dimethyl 2,6-diethyl-4-(3-fluorophenyl)-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,6-diethyl-4-(3-fluorophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID54393619
Molecular FormulaC19H22FNO4
Molecular Weight347.39 g/mol
Exact Mass347.15
IUPAC Namedimethyl 2,6-diethyl-4-(3-fluorophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCC1=NC(CC)=C(C(=O)OC)C(c2cccc(F)c2)C1C(=O)OC
InChIInChI=1S/C19H22FNO4/c1-5-13-16(18(22)24-3)15(11-8-7-9-12(20)10-11)17(19(23)25-4)14(6-2)21-13/h7-10,15-16H,5-6H2,1-4H3
InChIKeyVIJQOMLBEMTVMB-UHFFFAOYSA-N
XLogP3.40
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2,6-diethyl-4-(3-fluorophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 2,6-diethyl-4-(3-fluorophenyl)-3,4-dihydropyridine-3,5-dicarboxylate (CID 54393619) is dimethyl 2,6-diethyl-4-(3-fluorophenyl)-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 2,6-diethyl-4-(3-fluorophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 2,6-diethyl-4-(3-fluorophenyl)-3,4-dihydropyridine-3,5-dicarboxylate is CCC1=NC(CC)=C(C(=O)OC)C(c2cccc(F)c2)C1C(=O)OC.
What is the InChIKey of dimethyl 2,6-diethyl-4-(3-fluorophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is VIJQOMLBEMTVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNO4/c1-5-13-16(18(22)24-3)15(11-8-7-9-12(20)10-11)17(19(23)25-4)14(6-2)21-13/h7-10,15-16H,5-6H2,1-4H3.
What are the key properties of dimethyl 2,6-diethyl-4-(3-fluorophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 2,6-diethyl-4-(3-fluorophenyl)-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 347.39 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,6-diethyl-4-(3-fluorophenyl)-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54393619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).