dimethyl 4-[4-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C18H19F2NO5 — CID 3069482

IUPACdimethyl 4-[4-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(OC(F)F)cc1
InChIInChI=1S/C18H19F2NO5/c1-9-13(16(22)24-3)15(14(10(2)21-9)17(23)25-4)11-5-7-12(8-6-11)26-18(19)20/h5-8,15,18,21H,1-4H3
InChIKeyFXAPKJSBQQAVQY-UHFFFAOYSA-N
MW367.35 g/mol
LogP2.87
Rot. Bonds5

About dimethyl 4-[4-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

dimethyl 4-[4-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 3069482) has the molecular formula C18H19F2NO5 and a molecular weight of 367.35 g/mol. Its IUPAC name is dimethyl 4-[4-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[4-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID3069482
Molecular FormulaC18H19F2NO5
Molecular Weight367.35 g/mol
Exact Mass367.12
IUPAC Namedimethyl 4-[4-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(OC(F)F)cc1
InChIInChI=1S/C18H19F2NO5/c1-9-13(16(22)24-3)15(14(10(2)21-9)17(23)25-4)11-5-7-12(8-6-11)26-18(19)20/h5-8,15,18,21H,1-4H3
InChIKeyFXAPKJSBQQAVQY-UHFFFAOYSA-N
XLogP2.87
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.35
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[4-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-[4-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 3069482) is dimethyl 4-[4-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-[4-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-[4-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(OC(F)F)cc1.
What is the InChIKey of dimethyl 4-[4-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is FXAPKJSBQQAVQY-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)11-5-7-12(8-6-11)26-18(19)20/h5-8,15,18,21H,1-4H3.
What are the key properties of dimethyl 4-[4-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 4-[4-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 367.35 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[4-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 3069482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).