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

C24H31F2NO5 — CID 3066562

IUPACbis(2-methylpropyl) 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OCC(C)C)C(c2ccccc2OC(F)F)C(C(=O)OCC(C)C)=C(C)N1
InChIInChI=1S/C24H31F2NO5/c1-13(2)11-30-22(28)19-15(5)27-16(6)20(23(29)31-12-14(3)4)21(19)17-9-7-8-10-18(17)32-24(25)26/h7-10,13-14,21,24,27H,11-12H2,1-6H3
InChIKeyZBGSZKIIHJVPIT-UHFFFAOYSA-N
MW451.51 g/mol
LogP4.92
Rot. Bonds9

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

bis(2-methylpropyl) 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 3066562) has the molecular formula C24H31F2NO5 and a molecular weight of 451.51 g/mol. Its IUPAC name is bis(2-methylpropyl) 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namebis(2-methylpropyl) 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID3066562
Molecular FormulaC24H31F2NO5
Molecular Weight451.51 g/mol
Exact Mass451.22
IUPAC Namebis(2-methylpropyl) 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OCC(C)C)C(c2ccccc2OC(F)F)C(C(=O)OCC(C)C)=C(C)N1
InChIInChI=1S/C24H31F2NO5/c1-13(2)11-30-22(28)19-15(5)27-16(6)20(23(29)31-12-14(3)4)21(19)17-9-7-8-10-18(17)32-24(25)26/h7-10,13-14,21,24,27H,11-12H2,1-6H3
InChIKeyZBGSZKIIHJVPIT-UHFFFAOYSA-N
XLogP4.92
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of bis(2-methylpropyl) 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 3066562) is bis(2-methylpropyl) 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for bis(2-methylpropyl) 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for bis(2-methylpropyl) 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CC1=C(C(=O)OCC(C)C)C(c2ccccc2OC(F)F)C(C(=O)OCC(C)C)=C(C)N1.
What is the InChIKey of bis(2-methylpropyl) 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is ZBGSZKIIHJVPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F2NO5/c1-13(2)11-30-22(28)19-15(5)27-16(6)20(23(29)31-12-14(3)4)21(19)17-9-7-8-10-18(17)32-24(25)26/h7-10,13-14,21,24,27H,11-12H2,1-6H3.
What are the key properties of bis(2-methylpropyl) 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
bis(2-methylpropyl) 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 451.51 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 3066562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).