dimethyl 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate

C18H19F2NO5 — CID 54485737

IUPACdimethyl 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1ccccc1OC(F)F
InChIInChI=1S/C18H19F2NO5/c1-9-13(16(22)24-3)15(14(10(2)21-9)17(23)25-4)11-7-5-6-8-12(11)26-18(19)20/h5-8,13,15,18H,1-4H3
InChIKeyXSEHDLCUCAKVSS-UHFFFAOYSA-N
MW367.35 g/mol
LogP3.08
Rot. Bonds5

About dimethyl 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate

dimethyl 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54485737) has the molecular formula C18H19F2NO5 and a molecular weight of 367.35 g/mol. Its IUPAC name is dimethyl 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID54485737
Molecular FormulaC18H19F2NO5
Molecular Weight367.35 g/mol
Exact Mass367.12
IUPAC Namedimethyl 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1ccccc1OC(F)F
InChIInChI=1S/C18H19F2NO5/c1-9-13(16(22)24-3)15(14(10(2)21-9)17(23)25-4)11-7-5-6-8-12(11)26-18(19)20/h5-8,13,15,18H,1-4H3
InChIKeyXSEHDLCUCAKVSS-UHFFFAOYSA-N
XLogP3.08
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.35
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate (CID 54485737) is dimethyl 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1ccccc1OC(F)F.
What is the InChIKey of dimethyl 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is XSEHDLCUCAKVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2NO5/c1-9-13(16(22)24-3)15(14(10(2)21-9)17(23)25-4)11-7-5-6-8-12(11)26-18(19)20/h5-8,13,15,18H,1-4H3.
What are the key properties of dimethyl 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 367.35 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54485737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).