diethyl 2-(diethoxyphosphorylmethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate

C24H31F3NO7P — CID 14364297

IUPACdiethyl 2-(diethoxyphosphorylmethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(CP(=O)(OCC)OCC)=C(C(=O)OCC)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C24H31F3NO7P/c1-6-32-22(29)19-15(5)28-18(14-36(31,34-8-3)35-9-4)21(23(30)33-7-2)20(19)16-12-10-11-13-17(16)24(25,26)27/h10-13,20,28H,6-9,14H2,1-5H3
InChIKeyWYCQUVGQTFKUNS-UHFFFAOYSA-N
MW533.48 g/mol
LogP5.31
Rot. Bonds11

About diethyl 2-(diethoxyphosphorylmethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate

diethyl 2-(diethoxyphosphorylmethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 14364297) has the molecular formula C24H31F3NO7P and a molecular weight of 533.48 g/mol. Its IUPAC name is diethyl 2-(diethoxyphosphorylmethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-(diethoxyphosphorylmethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID14364297
Molecular FormulaC24H31F3NO7P
Molecular Weight533.48 g/mol
Exact Mass533.18
IUPAC Namediethyl 2-(diethoxyphosphorylmethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(CP(=O)(OCC)OCC)=C(C(=O)OCC)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C24H31F3NO7P/c1-6-32-22(29)19-15(5)28-18(14-36(31,34-8-3)35-9-4)21(23(30)33-7-2)20(19)16-12-10-11-13-17(16)24(25,26)27/h10-13,20,28H,6-9,14H2,1-5H3
InChIKeyWYCQUVGQTFKUNS-UHFFFAOYSA-N
XLogP5.31
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.48
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-O-ethyl 5-O-methyl 2-(hydroxymethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 139655403
diethyl 2-(2-hydroxyiminoethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 86738468
diethyl 2-(benzenesulfinylmethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 15050308
diethyl 2-methyl-6-[(2-methylphenyl)sulfanylmethyl]-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 15050307
ethyl 6-methyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
CID 135583959
6-cyano-5-ethoxycarbonyl-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid;hydrochloride
CID 70070529
diethyl 2-methyl-6-(phenylmethoxycarbonylamino)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 13393047
ethyl (4S)-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate
CID 1488610
ethyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate
CID 3754011
5-O-(2-chloroethyl) 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 14672814
diethyl 4-(2-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 13374598
5-O-(2-ethylsulfanylethyl) 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 154193663

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(diethoxyphosphorylmethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 2-(diethoxyphosphorylmethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate (CID 14364297) is diethyl 2-(diethoxyphosphorylmethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2-(diethoxyphosphorylmethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2-(diethoxyphosphorylmethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(CP(=O)(OCC)OCC)=C(C(=O)OCC)C1c1ccccc1C(F)(F)F.
What is the InChIKey of diethyl 2-(diethoxyphosphorylmethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is WYCQUVGQTFKUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3NO7P/c1-6-32-22(29)19-15(5)28-18(14-36(31,34-8-3)35-9-4)21(23(30)33-7-2)20(19)16-12-10-11-13-17(16)24(25,26)27/h10-13,20,28H,6-9,14H2,1-5H3.
What are the key properties of diethyl 2-(diethoxyphosphorylmethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 2-(diethoxyphosphorylmethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 533.48 g/mol, XLogP of 5.31, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(diethoxyphosphorylmethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 14364297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).