ethyl 3,3-bis[(2-methylphenyl)methyl]-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylate

C25H28F3NO5S — CID 135076707

IUPACethyl 3,3-bis[(2-methylphenyl)methyl]-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylate
SMILESCCOC(=O)N1CC=C(OS(=O)(=O)C(F)(F)F)C(Cc2ccccc2C)(Cc2ccccc2C)C1
InChIInChI=1S/C25H28F3NO5S/c1-4-33-23(30)29-14-13-22(34-35(31,32)25(26,27)28)24(17-29,15-20-11-7-5-9-18(20)2)16-21-12-8-6-10-19(21)3/h5-13H,4,14-17H2,1-3H3
InChIKeyZILVNXYYLOJBAI-UHFFFAOYSA-N
MW511.56 g/mol
LogP5.30
Rot. Bonds7

About ethyl 3,3-bis[(2-methylphenyl)methyl]-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylate

ethyl 3,3-bis[(2-methylphenyl)methyl]-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylate (PubChem CID 135076707) has the molecular formula C25H28F3NO5S and a molecular weight of 511.56 g/mol. Its IUPAC name is ethyl 3,3-bis[(2-methylphenyl)methyl]-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3,3-bis[(2-methylphenyl)methyl]-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylate
PubChem CID135076707
Molecular FormulaC25H28F3NO5S
Molecular Weight511.56 g/mol
Exact Mass511.16
IUPAC Nameethyl 3,3-bis[(2-methylphenyl)methyl]-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylate
SMILESCCOC(=O)N1CC=C(OS(=O)(=O)C(F)(F)F)C(Cc2ccccc2C)(Cc2ccccc2C)C1
InChIInChI=1S/C25H28F3NO5S/c1-4-33-23(30)29-14-13-22(34-35(31,32)25(26,27)28)24(17-29,15-20-11-7-5-9-18(20)2)16-21-12-8-6-10-19(21)3/h5-13H,4,14-17H2,1-3H3
InChIKeyZILVNXYYLOJBAI-UHFFFAOYSA-N
XLogP5.30
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.56
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-bis[(2-methylphenyl)methyl]-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylate?
The IUPAC name of ethyl 3,3-bis[(2-methylphenyl)methyl]-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylate (CID 135076707) is ethyl 3,3-bis[(2-methylphenyl)methyl]-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylate.
What is the SMILES notation for ethyl 3,3-bis[(2-methylphenyl)methyl]-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylate?
The canonical SMILES for ethyl 3,3-bis[(2-methylphenyl)methyl]-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylate is CCOC(=O)N1CC=C(OS(=O)(=O)C(F)(F)F)C(Cc2ccccc2C)(Cc2ccccc2C)C1.
What is the InChIKey of ethyl 3,3-bis[(2-methylphenyl)methyl]-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylate?
The InChIKey is ZILVNXYYLOJBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3NO5S/c1-4-33-23(30)29-14-13-22(34-35(31,32)25(26,27)28)24(17-29,15-20-11-7-5-9-18(20)2)16-21-12-8-6-10-19(21)3/h5-13H,4,14-17H2,1-3H3.
What are the key properties of ethyl 3,3-bis[(2-methylphenyl)methyl]-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylate?
ethyl 3,3-bis[(2-methylphenyl)methyl]-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylate has a molecular weight of 511.56 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-bis[(2-methylphenyl)methyl]-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylate is sourced from PubChem (CID 135076707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).