dimethyl 4-(3,4-difluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C15H13F2NO4 — CID 607322

IUPACdimethyl 4-(3,4-difluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CNC=C(C(=O)OC)C1c1ccc(F)c(F)c1
InChIInChI=1S/C15H13F2NO4/c1-21-14(19)9-6-18-7-10(15(20)22-2)13(9)8-3-4-11(16)12(17)5-8/h3-7,13,18H,1-2H3
InChIKeyPHWSVNUDGUYVBB-UHFFFAOYSA-N
MW309.27 g/mol
LogP1.77
Rot. Bonds3

About dimethyl 4-(3,4-difluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

dimethyl 4-(3,4-difluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 607322) has the molecular formula C15H13F2NO4 and a molecular weight of 309.27 g/mol. Its IUPAC name is dimethyl 4-(3,4-difluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(3,4-difluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID607322
Molecular FormulaC15H13F2NO4
Molecular Weight309.27 g/mol
Exact Mass309.08
IUPAC Namedimethyl 4-(3,4-difluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CNC=C(C(=O)OC)C1c1ccc(F)c(F)c1
InChIInChI=1S/C15H13F2NO4/c1-21-14(19)9-6-18-7-10(15(20)22-2)13(9)8-3-4-11(16)12(17)5-8/h3-7,13,18H,1-2H3
InChIKeyPHWSVNUDGUYVBB-UHFFFAOYSA-N
XLogP1.77
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.27
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(3,4-difluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-(3,4-difluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 607322) is dimethyl 4-(3,4-difluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-(3,4-difluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-(3,4-difluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=CNC=C(C(=O)OC)C1c1ccc(F)c(F)c1.
What is the InChIKey of dimethyl 4-(3,4-difluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is PHWSVNUDGUYVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NO4/c1-21-14(19)9-6-18-7-10(15(20)22-2)13(9)8-3-4-11(16)12(17)5-8/h3-7,13,18H,1-2H3.
What are the key properties of dimethyl 4-(3,4-difluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 4-(3,4-difluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 309.27 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(3,4-difluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 607322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).