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

C35H52F3NO4 — CID 10348721

IUPAC3-O-methyl 5-O-octadecyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C35H52F3NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-43-34(41)31-27(3)39-26(2)30(33(40)42-4)32(31)28-23-20-21-24-29(28)35(36,37)38/h20-21,23-24,32,39H,5-19,22,25H2,1-4H3
InChIKeyLGAONDQLIXMRFT-UHFFFAOYSA-N
MW607.80 g/mol
LogP9.92
Rot. Bonds20

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

3-O-methyl 5-O-octadecyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 10348721) has the molecular formula C35H52F3NO4 and a molecular weight of 607.80 g/mol. Its IUPAC name is 3-O-methyl 5-O-octadecyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-methyl 5-O-octadecyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID10348721
Molecular FormulaC35H52F3NO4
Molecular Weight607.80 g/mol
Exact Mass607.38
IUPAC Name3-O-methyl 5-O-octadecyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C35H52F3NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-43-34(41)31-27(3)39-26(2)30(33(40)42-4)32(31)28-23-20-21-24-29(28)35(36,37)38/h20-21,23-24,32,39H,5-19,22,25H2,1-4H3
InChIKeyLGAONDQLIXMRFT-UHFFFAOYSA-N
XLogP9.92
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.80
LogP ≤ 59.92
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-octadecyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-methyl 5-O-octadecyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate (CID 10348721) is 3-O-methyl 5-O-octadecyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-methyl 5-O-octadecyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-methyl 5-O-octadecyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate is CCCCCCCCCCCCCCCCCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1C(F)(F)F.
What is the InChIKey of 3-O-methyl 5-O-octadecyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is LGAONDQLIXMRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52F3NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-43-34(41)31-27(3)39-26(2)30(33(40)42-4)32(31)28-23-20-21-24-29(28)35(36,37)38/h20-21,23-24,32,39H,5-19,22,25H2,1-4H3.
What are the key properties of 3-O-methyl 5-O-octadecyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-methyl 5-O-octadecyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 607.80 g/mol, XLogP of 9.92, 20 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-octadecyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 10348721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).