3-O-methyl 5-O-octyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate

C25H32F3NO4 — CID 10004782

IUPAC3-O-methyl 5-O-octyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCCCCCCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C25H32F3NO4/c1-5-6-7-8-9-12-15-33-24(31)21-17(3)29-16(2)20(23(30)32-4)22(21)18-13-10-11-14-19(18)25(26,27)28/h10-11,13-14,22,29H,5-9,12,15H2,1-4H3
InChIKeyVTWLUKJUJHDRPR-UHFFFAOYSA-N
MW467.53 g/mol
LogP6.02
Rot. Bonds10

About 3-O-methyl 5-O-octyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate

3-O-methyl 5-O-octyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 10004782) has the molecular formula C25H32F3NO4 and a molecular weight of 467.53 g/mol. Its IUPAC name is 3-O-methyl 5-O-octyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-methyl 5-O-octyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID10004782
Molecular FormulaC25H32F3NO4
Molecular Weight467.53 g/mol
Exact Mass467.23
IUPAC Name3-O-methyl 5-O-octyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCCCCCCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C25H32F3NO4/c1-5-6-7-8-9-12-15-33-24(31)21-17(3)29-16(2)20(23(30)32-4)22(21)18-13-10-11-14-19(18)25(26,27)28/h10-11,13-14,22,29H,5-9,12,15H2,1-4H3
InChIKeyVTWLUKJUJHDRPR-UHFFFAOYSA-N
XLogP6.02
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.53
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-O-methyl 5-O-octyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-methyl 5-O-octyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate (CID 10004782) is 3-O-methyl 5-O-octyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-methyl 5-O-octyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-methyl 5-O-octyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate is CCCCCCCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1C(F)(F)F.
What is the InChIKey of 3-O-methyl 5-O-octyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is VTWLUKJUJHDRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3NO4/c1-5-6-7-8-9-12-15-33-24(31)21-17(3)29-16(2)20(23(30)32-4)22(21)18-13-10-11-14-19(18)25(26,27)28/h10-11,13-14,22,29H,5-9,12,15H2,1-4H3.
What are the key properties of 3-O-methyl 5-O-octyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-methyl 5-O-octyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 467.53 g/mol, XLogP of 6.02, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-methyl 5-O-octyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 10004782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).