bis(prop-2-enyl) 1,2,6-trimethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate

C23H24F3NO4 — CID 13121204

IUPACbis(prop-2-enyl) 1,2,6-trimethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
SMILESC=CCOC(=O)C1=C(C)N(C)C(C)=C(C(=O)OCC=C)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C23H24F3NO4/c1-6-12-30-21(28)18-14(3)27(5)15(4)19(22(29)31-13-7-2)20(18)16-10-8-9-11-17(16)23(24,25)26/h6-11,20H,1-2,12-13H2,3-5H3
InChIKeyYARRRWYFADHPGD-UHFFFAOYSA-N
MW435.44 g/mol
LogP4.74
Rot. Bonds7

About bis(prop-2-enyl) 1,2,6-trimethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate

bis(prop-2-enyl) 1,2,6-trimethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate (PubChem CID 13121204) has the molecular formula C23H24F3NO4 and a molecular weight of 435.44 g/mol. Its IUPAC name is bis(prop-2-enyl) 1,2,6-trimethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namebis(prop-2-enyl) 1,2,6-trimethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
PubChem CID13121204
Molecular FormulaC23H24F3NO4
Molecular Weight435.44 g/mol
Exact Mass435.17
IUPAC Namebis(prop-2-enyl) 1,2,6-trimethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
SMILESC=CCOC(=O)C1=C(C)N(C)C(C)=C(C(=O)OCC=C)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C23H24F3NO4/c1-6-12-30-21(28)18-14(3)27(5)15(4)19(22(29)31-13-7-2)20(18)16-10-8-9-11-17(16)23(24,25)26/h6-11,20H,1-2,12-13H2,3-5H3
InChIKeyYARRRWYFADHPGD-UHFFFAOYSA-N
XLogP4.74
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enyl) 1,2,6-trimethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of bis(prop-2-enyl) 1,2,6-trimethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate (CID 13121204) is bis(prop-2-enyl) 1,2,6-trimethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for bis(prop-2-enyl) 1,2,6-trimethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for bis(prop-2-enyl) 1,2,6-trimethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate is C=CCOC(=O)C1=C(C)N(C)C(C)=C(C(=O)OCC=C)C1c1ccccc1C(F)(F)F.
What is the InChIKey of bis(prop-2-enyl) 1,2,6-trimethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
The InChIKey is YARRRWYFADHPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3NO4/c1-6-12-30-21(28)18-14(3)27(5)15(4)19(22(29)31-13-7-2)20(18)16-10-8-9-11-17(16)23(24,25)26/h6-11,20H,1-2,12-13H2,3-5H3.
What are the key properties of bis(prop-2-enyl) 1,2,6-trimethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
bis(prop-2-enyl) 1,2,6-trimethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate has a molecular weight of 435.44 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enyl) 1,2,6-trimethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 13121204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).